Here are a number of sample Gaussian input files. All geometries have been optimized at the RHF/3-21G level of theory.
Index
AHn | ||||||||||||||||
H2 | ||||||||||||||||
LiH | BeH2 | BH3 | CH4 | NH3 | OH2 | FH | ||||||||||
NaH | MgH2 | AlH3 | SiH4 | PH3 | SH2 | ClH | ||||||||||
BrH | ||||||||||||||||
IH |
Small Organics | ||||
CH3CH3 CH2CH2 CHCH |
CH3NH2 CH2NH CHN |
CH3OH CH2O CHOOH CO2 |
CH3F CH2F2 CHF3 CF4 |
CH3NO2 |
C6HnF6-n C6H6 C6H5F C6H4F2 (Ortho) (Meta) (Para) C6H3F3 (C3v) (Cs) |
-----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-----