Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -553.504588 |
Energy at 298.15K | |
HF Energy | -553.335164 |
Nuclear repulsion energy | 221.872433 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3141 | 3141 | 31.37 | |||
2 | A' | 3097 | 3097 | 31.50 | |||
3 | A' | 3077 | 3077 | 21.94 | |||
4 | A' | 3072 | 3072 | 14.48 | |||
5 | A' | 3067 | 3067 | 7.43 | |||
6 | A' | 2726 | 2726 | 17.70 | |||
7 | A' | 1593 | 1593 | 6.80 | |||
8 | A' | 1581 | 1581 | 3.17 | |||
9 | A' | 1570 | 1570 | 0.49 | |||
10 | A' | 1562 | 1562 | 4.04 | |||
11 | A' | 1483 | 1483 | 3.75 | |||
12 | A' | 1422 | 1422 | 3.10 | |||
13 | A' | 1392 | 1392 | 10.78 | |||
14 | A' | 1320 | 1320 | 19.04 | |||
15 | A' | 1160 | 1160 | 5.17 | |||
16 | A' | 1061 | 1061 | 2.43 | |||
17 | A' | 1025 | 1025 | 1.43 | |||
18 | A' | 942 | 942 | 2.13 | |||
19 | A' | 860 | 860 | 0.82 | |||
20 | A' | 743 | 743 | 3.65 | |||
21 | A' | 400 | 400 | 0.97 | |||
22 | A' | 326 | 326 | 1.03 | |||
23 | A' | 157 | 157 | 1.46 | |||
24 | A" | 3154 | 3154 | 44.62 | |||
25 | A" | 3142 | 3142 | 25.30 | |||
26 | A" | 3118 | 3118 | 3.43 | |||
27 | A" | 3096 | 3096 | 1.57 | |||
28 | A" | 1588 | 1588 | 8.17 | |||
29 | A" | 1390 | 1390 | 0.11 | |||
30 | A" | 1369 | 1369 | 0.73 | |||
31 | A" | 1286 | 1286 | 0.77 | |||
32 | A" | 1135 | 1135 | 0.53 | |||
33 | A" | 974 | 974 | 2.60 | |||
34 | A" | 829 | 829 | 0.02 | |||
35 | A" | 767 | 767 | 5.95 | |||
36 | A" | 253 | 253 | 0.03 | |||
37 | A" | 196 | 196 | 19.82 | |||
38 | A" | 116 | 116 | 3.55 | |||
39 | A" | 98 | 98 | 2.07 |
A | B | C |
---|---|---|
0.52632 | 0.04389 | 0.04178 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.414 | -1.846 | 0.000 |
C2 | -0.221 | -0.997 | 0.000 |
C3 | 0.000 | 0.531 | 0.000 |
C4 | -1.341 | 1.298 | 0.000 |
C5 | -1.125 | 2.827 | 0.000 |
H6 | 0.942 | -3.104 | 0.000 |
H7 | -0.784 | -1.288 | 0.890 |
H8 | -0.784 | -1.288 | -0.890 |
H9 | 0.581 | 0.813 | -0.885 |
H10 | 0.581 | 0.813 | 0.885 |
H11 | -1.921 | 1.008 | 0.883 |
H12 | -1.921 | 1.008 | -0.883 |
H13 | -2.081 | 3.358 | 0.000 |
H14 | -0.561 | 3.133 | 0.887 |
H15 | -0.561 | 3.133 | -0.887 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8433 | 2.7659 | 4.1805 | 5.3184 | 1.3429 | 2.4363 | 2.4363 | 2.9239 | 2.9239 | 4.4783 | 4.4783 | 6.2688 | 5.4299 | 5.4299 | C2 | 1.8433 | 1.5432 | 2.5530 | 3.9287 | 2.4069 | 1.0922 | 1.0922 | 2.1683 | 2.1683 | 2.7729 | 2.7729 | 4.7347 | 4.2375 | 4.2375 | C3 | 2.7659 | 1.5432 | 1.5449 | 2.5569 | 3.7543 | 2.1708 | 2.1708 | 1.0955 | 1.0955 | 2.1679 | 2.1679 | 3.5103 | 2.8061 | 2.8061 | C4 | 4.1805 | 2.5530 | 1.5449 | 1.5443 | 4.9583 | 2.7907 | 2.7907 | 2.1707 | 2.1707 | 1.0960 | 1.0960 | 2.1887 | 2.1823 | 2.1823 | C5 | 5.3184 | 3.9287 | 2.5569 | 1.5443 | 6.2803 | 4.2236 | 4.2236 | 2.7835 | 2.7835 | 2.1733 | 2.1733 | 1.0937 | 1.0942 | 1.0942 | H6 | 1.3429 | 2.4069 | 3.7543 | 4.9583 | 6.2803 | 2.6585 | 2.6585 | 4.0315 | 4.0315 | 5.0878 | 5.0878 | 7.1334 | 6.4763 | 6.4763 | H7 | 2.4363 | 1.0922 | 2.1708 | 2.7907 | 4.2236 | 2.6585 | 1.7800 | 3.0701 | 2.5052 | 2.5623 | 3.1160 | 4.9045 | 4.4265 | 4.7697 | H8 | 2.4363 | 1.0922 | 2.1708 | 2.7907 | 4.2236 | 2.6585 | 1.7800 | 2.5052 | 3.0701 | 3.1160 | 2.5623 | 4.9045 | 4.7697 | 4.4265 | H9 | 2.9239 | 2.1683 | 1.0955 | 2.1707 | 2.7835 | 4.0315 | 3.0701 | 2.5052 | 1.7692 | 3.0702 | 2.5102 | 3.7873 | 3.1345 | 2.5861 | H10 | 2.9239 | 2.1683 | 1.0955 | 2.1707 | 2.7835 | 4.0315 | 2.5052 | 3.0701 | 1.7692 | 2.5102 | 3.0702 | 3.7873 | 2.5861 | 3.1345 | H11 | 4.4783 | 2.7729 | 2.1679 | 1.0960 | 2.1733 | 5.0878 | 2.5623 | 3.1160 | 3.0702 | 2.5102 | 1.7665 | 2.5152 | 2.5232 | 3.0820 | H12 | 4.4783 | 2.7729 | 2.1679 | 1.0960 | 2.1733 | 5.0878 | 3.1160 | 2.5623 | 2.5102 | 3.0702 | 1.7665 | 2.5152 | 3.0820 | 2.5232 | H13 | 6.2688 | 4.7347 | 3.5103 | 2.1887 | 1.0937 | 7.1334 | 4.9045 | 4.9045 | 3.7873 | 3.7873 | 2.5152 | 2.5152 | 1.7737 | 1.7737 | H14 | 5.4299 | 4.2375 | 2.8061 | 2.1823 | 1.0942 | 6.4763 | 4.4265 | 4.7697 | 3.1345 | 2.5861 | 2.5232 | 3.0820 | 1.7737 | 1.7731 | H15 | 5.4299 | 4.2375 | 2.8061 | 2.1823 | 1.0942 | 6.4763 | 4.7697 | 4.4265 | 2.5861 | 3.1345 | 3.0820 | 2.5232 | 1.7737 | 1.7731 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.203 | S1 | C2 | H7 | 109.509 | |
S1 | C2 | H8 | 109.509 | C2 | S1 | H6 | 96.867 | |
C2 | C3 | C4 | 111.531 | C2 | C3 | H9 | 109.347 | |
C2 | C3 | H10 | 109.347 | C3 | C2 | H7 | 109.734 | |
C3 | C2 | H8 | 109.734 | C3 | C4 | C5 | 111.730 | |
C3 | C4 | H11 | 109.174 | C3 | C4 | H12 | 109.174 | |
C4 | C3 | H9 | 109.414 | C4 | C3 | H10 | 109.414 | |
C4 | C5 | H13 | 110.979 | C4 | C5 | H14 | 110.443 | |
C4 | C5 | H15 | 110.443 | C5 | C4 | H11 | 109.633 | |
C5 | C4 | H12 | 109.633 | H7 | C2 | H8 | 109.139 | |
H9 | C3 | H10 | 107.706 | H11 | C4 | H12 | 107.395 | |
H13 | C5 | H14 | 108.327 | H13 | C5 | H15 | 108.327 | |
H14 | C5 | H15 | 108.236 |