Here are a number of sample Gaussian input files. All geometries have been optimized at the RHF/3-21G level of theory.

Index

-----Cut Here-----
# RHF/3-21G

Dooh H2

0 1
H1
H2 H1 r1

r1 0.7348


-----Cut Here-----
# RHF/3-21G

Coov LiH

0 1
Li1
H1  Li1 r1

r1 1.6396


-----Cut Here-----
# RHF/3-21G

Dooh BeH2

0 1
X1
Be1 X1  1.
H1  Be1 r1 X1 90.
H2  Be1 r1 X1 90. H1 180.

r1 1.3393


-----Cut Here-----
# RHF/3-21G

D3h BH3

0 1
B1
H1 B1 r1
H2 B1 r1 H1 120.
H3 B1 r1 H2 120. H1 180.

r1 1.1877


-----Cut Here-----
# RHF/3-21G

Td CH4

0 1
C1
H1 C1 r1
H2 C1 r1 H1 109.4712
H3 C1 r1 H1 109.4712 H2  120.
H4 C1 r1 H1 109.4712 H2 -120.

r1 1.0829


-----Cut Here-----
# RHF/3-21G

D*h CHCH

0 1
X1
C1 X1 r1
C2 X1 r1 C1  60.
H1 C1 r2 X1 120. C2 180.
H2 C2 r2 X1 120. C1 180.

r1 1.1876
r2 1.0509


-----Cut Here-----
# RHF/3-21G

D2h CH2CH2

0 1
C1
C2 C1 r1
H1 C1 r2 C2 a1
H2 C1 r2 C2 a1 H1 180.
H3 C2 r2 C1 a1 H1 180.
H4 C2 r2 C1 a1 H1   0.

r1   1.3149
r2   1.0736
a1 121.9078


-----Cut Here-----
# RHF/3-21G

D3d CH3CH3

0 1
C1
C2 C1 r1
H1 C1 r2 C2 a1
H2 C1 r2 C2 a1 H1  120.
H3 C1 r2 C2 a1 H1 -120.
H4 C2 r2 C1 a1 H1   60.
H5 C2 r2 C1 a1 H4  120.
H6 C2 r2 C1 a1 H4 -120.

r1   1.5426
r2   1.0841
a1 110.7913


-----Cut Here-----
# RHF/3-21G

C3v NH3

0 1
X1
N1 X1 1.
H1 N1 r1 X1 a1
H2 N1 r1 X1 a1 H1  120.
H3 N1 r1 X1 a1 H1 -120.

r1   1.0026
a1 106.3601


-----Cut Here-----
# RHF/3-21G

C*v CHN

0 1
X1
C1 X1 1.
N2 C1 r1 X1 90.0
H1 C1 r2 X1 90.0 N2 180.

r1 1.0502
r2 1.1372


-----Cut Here-----
# RHF/3-21G

Cs CH2NH

0 1
N1
C2 N1 r1
H1 N1 r2 C2 hnc1
H2 C2 r3 N1 hcn1 H1 180.
H3 C2 r4 N1 hcn2 H1   0.

r1   1.2565
r2   1.0147
r3   1.0747
r4   1.0802
a1 114.8980
a2 119.2306
a3 125.2900


-----Cut Here-----
# RHF/3-21G

Cs CH3NH2

0 1
N1
C2 N1 r1
H1 C2 r2 N1 a1
H2 C2 r3 N1 a2 H1  d1
H3 C2 r3 N1 a2 H1 -d1
H4 N1 r4 C2 a3 H1  d2
H5 N1 r4 C2 a3 H1 -d2

r1   1.4716
r2   1.0901
r3   1.0824
r4   1.0034
a1 114.7876
a2 108.9413
a3 113.6477
d1 121.4232
d2  64.2647


-----Cut Here-----
# RHF/3-21G

C2v OH2

0 1
O1
H1 O1 r1
H2 O1 r1 H1 a1

r1   0.9666
a1 107.6712


-----Cut Here-----
# RHF/3-21G

Cs CH3OH

0 1
O1
C2 O1 r1
H1 O1 r2 C2 a1
H2 C2 r3 O1 a2 H1 180.
H3 C2 r4 O1 a3 H1   d1
H4 C2 r4 O1 a3 H1  -d1

r1   1.4411
r2   0.9658
r3   1.0787
r4   1.0850
a1 110.3279
a2 106.2600
a3 112.2625
d1  61.4330


-----Cut Here-----
# RHF/3-21G

C2v CH2O

0 1
O1
C2 O1 r1
H1 C2 r2 O1 a1
H2 C2 r2 O1 a1 H1 180.

r1   1.0832
r2   1.2069
a1 122.5305


-----Cut Here-----
# RHF/3-21G

Cs CHOOH

0 1
C1
O1 C1 r1
O2 C1 r2 O1 a1
H1 C1 r3 O1 a2 O2 180.
H2 O2 r4 C1 a3 O1 180.

r1   1.1918
r2   1.3543
r3   1.0820
r4   0.9642
a1 122.5617
a2 123.6452
a3 114.7730


-----Cut Here-----
# RHF/3-21G

Dooh CO2

0 1
X1
C1 X1 1.
O1 C1 r1 X1 90.
O2 C1 r1 X1 90. O1 180.

r1 1.1558


-----Cut Here-----
# RHF/3-21G

Coov FH

0 1
F1
H1 F1 r1

hf1 0.9375


-----Cut Here-----
# RHF/3-21G

C3v CH3F

0 1
F1
C1 F1 r1
H1 C1 r2 F1 a1
H2 C1 r2 F1 a1 H1  120.
H3 C1 r2 F1 a1 H1 -120.

r1   1.4040
r2   1.0795
a1 109.3911


-----Cut Here-----
# RHF/3-21G

Dooh F2

0 1
O1
O2 O1 r1

r1 1.4025


-----Cut Here-----
# RHF/3-21G

C2v CH2F2

0 1
X1
C1 X1 1.
F1 C1 r1 X1 a1
F2 C1 r1 X1 a1 F1 180.
H1 C1 r2 X1 a2 F1  90.
H2 C1 r2 X1 a2 F1 -90.

r1   1.3724
r2   1.0731
a1  54.4480
a2 124.0684


-----Cut Here-----
# RHF/3-21G

C3v CHF3

0 1
H1
C1 H1 r1
F1 C1 r2 H1 a1
F2 C1 r2 H1 a1 F1  120.
F3 C1 r2 H1 a1 F1 -120.

r1   1.0662
r2   1.3451
a1 110.6185


-----Cut Here-----
# RHF/3-21G

Td CF4

0 1
C1
F1 C1 r1
F2 C1 r1 F1 109.4712
F3 C1 r1 F1 109.4712 F2  120.
F4 C1 r1 F1 109.4712 F2 -120.

r1 1.325


-----Cut Here-----
# RHF/3-21G

Coov NaH

0 1
Na1
H1  Na1 r1

r1 1.9266


-----Cut Here-----
# RHF/3-21G

Dooh MgH2

0 1
X1
Mg1 X1  1.
H1  Mg1 r1 X1 90.
H2  Mg1 r1 X1 90. H1 180.

r1 1.7261


-----Cut Here-----
# RHF/3-21G

D3h AlH3

0 1
Al1
H1 Al1 r1
H2 Al1 r1 H1 120.
H3 Al1 r1 H2 120. H1 180.

r1 1.5994


-----Cut Here-----
# RHF/3-21G

Td SiH4

0 1
Si1
H1 Si1 r1
H2 Si1 r1 H1 109.4712
H3 Si1 r1 H1 109.4712 H2  120.
H4 Si1 r1 H1 109.4712 H2 -120.

r1 1.4866


-----Cut Here-----
# RHF/3-21G

C3v PH3

0 1
X1
P1 X1 1.
H1 P1 r1 X1 a1
H2 P1 r1 X1 a1 H1  120.
H3 P1 r1 X1 a1 H1 -120.

r1   1.4227
a1 120.8418


-----Cut Here-----
# RHF/3-21G

C2v SH2

0 1
S1
H1 S1 r1
H2 S1 r1 H1 a1

r1  1.3505
a1 95.8054


-----Cut Here-----
# RHF/3-21G

Coov ClH

0 1
Cl1
H1  Cl1 r1

r1 1.2935


-----Cut Here-----
# RHF/3-21G

Coov BrH

0 1
Br1
H1  Br1 r1

r1 1.4326


-----Cut Here-----
# RHF/3-21G

Coov IH

0 1
I1
H1 I1 r1

r1 1.6385


-----Cut Here-----
# RHF/3-21G

Cs CH3NO2

0 1
C1
N1 C1 r1
H1 C1 r2 N1 a1
H2 C1 r3 N1 a1 H1  d1
H3 C1 r3 N1 a1 H1 -d1
O1 N1 r4 C1 a2 H1  d2
O2 N1 r4 C1 a2 H1 -d2

r1   1.4928
r2   1.0795
r3   1.0743
r4   1.2402
a1 107.0223
a2 116.8778
d1 119.2261
d2  88.8732


-----Cut Here-----
# RHF/3-21G

D6h C6H6

0 1
C1
C2 C1 r1
C3 C2 r1 C1 120.
C4 C3 r1 C2 120. C1   0.
C5 C4 r1 C3 120. C2   0.
C6 C5 r1 C4 120. C3   0.
H1 C1 r2 C2 120. C3 180.
H2 C2 r2 C3 120. C4 180.
H3 C3 r2 C4 120. C5 180.
H4 C4 r2 C5 120. C6 180.
H5 C5 r2 C6 120. C1 180.
H6 C6 r2 C1 120. C2 180.

r1 1.3846
r2 1.0721


-----Cut Here-----
# RHF/3-21G

C2v C6H5F

0 1
X1
C1 X1 r1
C4 X1 r1 C1  60.
C2 C1 r2 C4   a1 X1  90.
C3 C4 r3 C1   a2 X1 -90.
C5 C4 r3 C1   a2 X1  90.
C6 C1 r2 C4   a1 X1 -90.
F1 C1 r4 X1 120. C4 180.
H2 C2 r6 C1   a3 C6 180.
H3 C3 r7 C4   a4 C5 180.
H4 C4 r5 X1 120. C1 180.
H5 C5 r7 C4   a4 C3 180.
H6 C6 r6 C1   a3 C2 180.

r1   2.7475
r2   1.3741
r3   1.3847
r4   1.3587
r5   1.0712
r6   1.0695
r7   1.0713
a1  60.8497
a2  59.8573
a3 119.4057
a4 120.1070


-----Cut Here-----
# RHF/3-21G

D2h (para) C6H4F2

0 1
X1
C1 X1 r1
C4 X1 r1 C1 60.0
C2 C1 r2 C4   a1 X1  90.
C3 C4 r2 C1   a1 X1 -90.
C5 C4 r2 C1   a1 X1  90.
C6 C1 r2 C4   a1 X1 -90.
F1 C1 r3 X1 120. C4 180.
H2 C2 r4 C1   a2 C6 180.
H3 C3 r4 C4   a2 C5 180.
F4 C4 r3 X1 120. C1 180.
H5 C5 r4 C4   a2 C3 180.
H6 C6 r4 C1   a2 C2 180.

r1   2.7276
r2   1.3745
r3   1.3578
r4   1.0690
a1  60.6679
a2 119.5053


-----Cut Here-----
# RHF/3-21G

C2v (meta) C6H4F2

0 1
X1
C1 X1 r1
C4 X1 r1 C1  60.
C2 C1 r2 C4   a1 X1  90.
C3 C4 r3 C1   a2 X1 -90.
C5 C4 r3 C1   a2 X1  90.
C6 C1 r2 C4   a1 X1 -90.
H1 C1 r4 X1 120. C4 180.
F2 C2 r6 C1   a3 C6 180.
H3 C3 r7 C4   a4 C5 180.
H4 C4 r5 X1 120. C1 180.
H5 C5 r7 C4   a4 C3 180.
F6 C6 r6 C1   a3 C2 180.

r1   2.7633
r2   1.3731
r3   1.3829
r4   1.0673
r5   1.0706
r6   1.3545
r7   1.0687
a1  59.1478
a2  60.3254
a3 118.8018
a4 121.6725


-----Cut Here-----
# RHF/3-21G

C2v (ortho) C6H4F2

0 1
C1
C2 C1 r1
C3 C2 r2 C1 a1
C4 C3 r3 C2 a2 C1   0.
C6 C1 r2 C2 a1 C3   0.
C5 C6 r3 C1 a2 C2   0.
F1 C1 r4 C2 a3 C3 180.
F2 C2 r4 C1 a3 C6 180.
H3 C3 r5 C2 a4 C1 180.
H4 C4 r6 C3 a5 C2 180.
H5 C5 r6 C6 a5 C1 180.
H6 C6 r1 C1 a4 C2 180.

r1   1.2925
r2   1.3865
r3   1.3697
r4   1.3577
r5   1.0694
r6   1.0699
a1 121.0162
a2 120.0784
a3 120.2320
a4 117.8839
a5 120.5656


-----Cut Here-----
# RHF/3-21G

Cs C6H3F3

0 1
C1
C2 C1 r1
C3 C2 r2  C1 a1
C4 C3 r3  C2 a2  C1   0.
C5 C4 r4  C3 a3  C2   0.
C6 C5 r5  C4 a4  C3   0.
F1 C1 r6  C2 a5  C3 180.
F2 C2 r7  C3 a6  C4 180.
H3 C3 r8  C4 a7  C5 180.
F4 C4 r9  C5 a8  C6 180.
H5 C5 r10 C6 a9  C1 180.
H6 C6 r11 C1 a10 C2 180.

r1    1.3749
r2    1.3696
r3    1.3745
r4    1.3728
r5    1.3825
r6    1.3537
r7    1.3504
r8    1.0673
r9    1.3538
r10   1.0683
r11   1.0689
a1  120.5441
a2  119.0015
a3  121.3610
a4  118.9105
a5  119.5234
a6  119.9060
a7  120.7900
a8  119.6953
a9  121.2759
a10 118.8179


-----Cut Here-----
# RHF/3-21G

C3v C6H3F3

0 1
C1
C3 C1 r1
C5 C3 r1 C1  60.
C2 C5 r2 C1  30. C3   0.
C4 C1 r2 C3  30. C5   0.
C6 C3 r2 C5  30. C1   0.
F1 C1 r3 C3 150. C5 180.
H2 C2 r4 C4 150. C6 180.
F3 C3 r3 C5 150. C1 180.
H4 C4 r4 C6 150. C2 180.
F5 C5 r3 C1 150. C3 180.
H6 C6 r4 C2 150. C4 180.

r1 2.3543
r2 2.7464
r3 1.3504
r4 1.0667


-----Cut Here-----