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 | -623.784425 |
Energy at 298.15K | -623.790649 |
HF Energy | -623.784425 |
Nuclear repulsion energy | 286.470282 |
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' | 3204 | 3146 | 1.72 | |||
2 | A' | 3172 | 3114 | 0.98 | |||
3 | A' | 2901 | 2848 | 17.55 | |||
4 | A' | 1661 | 1631 | 9.96 | |||
5 | A' | 1372 | 1347 | 49.95 | |||
6 | A' | 1207 | 1185 | 18.98 | |||
7 | A' | 1045 | 1026 | 55.22 | |||
8 | A' | 951 | 934 | 3.74 | |||
9 | A' | 939 | 922 | 0.19 | |||
10 | A' | 892 | 876 | 20.62 | |||
11 | A' | 687 | 675 | 89.32 | |||
12 | A' | 570 | 559 | 0.23 | |||
13 | A' | 503 | 494 | 1.87 | |||
14 | A' | 332 | 326 | 5.41 | |||
15 | A' | 238 | 234 | 1.73 | |||
16 | A' | 121 | 119 | 0.31 | |||
17 | A" | 3203 | 3145 | 0.06 | |||
18 | A" | 3171 | 3114 | 2.29 | |||
19 | A" | 2894 | 2842 | 21.76 | |||
20 | A" | 1653 | 1623 | 22.04 | |||
21 | A" | 1355 | 1330 | 29.03 | |||
22 | A" | 1189 | 1167 | 20.43 | |||
23 | A" | 1021 | 1003 | 63.05 | |||
24 | A" | 942 | 925 | 14.53 | |||
25 | A" | 931 | 914 | 5.22 | |||
26 | A" | 604 | 593 | 37.07 | |||
27 | A" | 525 | 515 | 0.89 | |||
28 | A" | 459 | 450 | 0.35 | |||
29 | A" | 305 | 299 | 16.10 | |||
30 | A" | 186 | 182 | 2.51 |
A | B | C |
---|---|---|
0.14147 | 0.07983 | 0.07442 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.638 | -0.562 | 0.000 |
O2 | 1.271 | 0.910 | 0.000 |
C3 | -0.642 | -0.537 | 1.346 |
C4 | -0.642 | -0.537 | -1.346 |
C5 | -0.642 | 0.571 | 2.056 |
C6 | -0.642 | 0.571 | -2.056 |
H7 | -1.244 | -1.440 | 1.485 |
H8 | -1.244 | -1.440 | -1.485 |
H9 | -1.304 | 0.723 | 2.912 |
H10 | -1.304 | 0.723 | -2.912 |
H11 | 0.056 | 1.369 | 1.754 |
H12 | 0.056 | 1.369 | -1.754 |
S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.6025 | 1.8582 | 1.8582 | 2.6740 | 2.6740 | 2.5528 | 2.5528 | 3.7292 | 3.7292 | 2.6728 | 2.6728 | O2 | 1.6025 | 2.7508 | 2.7508 | 2.8290 | 2.8290 | 3.7485 | 3.7485 | 3.8921 | 3.8921 | 2.1828 | 2.1828 | C3 | 1.8582 | 2.7508 | 2.6929 | 1.3154 | 3.5783 | 1.0938 | 3.0320 | 2.1162 | 4.4903 | 2.0697 | 3.7055 | C4 | 1.8582 | 2.7508 | 2.6929 | 3.5783 | 1.3154 | 3.0320 | 1.0938 | 4.4903 | 2.1162 | 3.7055 | 2.0697 | C5 | 2.6740 | 2.8290 | 1.3154 | 3.5783 | 4.1122 | 2.1749 | 4.1160 | 1.0930 | 5.0145 | 1.1021 | 3.9549 | C6 | 2.6740 | 2.8290 | 3.5783 | 1.3154 | 4.1122 | 4.1160 | 2.1749 | 5.0145 | 1.0930 | 3.9549 | 1.1021 | H7 | 2.5528 | 3.7485 | 1.0938 | 3.0320 | 2.1749 | 4.1160 | 2.9695 | 2.5922 | 4.9005 | 3.1060 | 4.4794 | H8 | 2.5528 | 3.7485 | 3.0320 | 1.0938 | 4.1160 | 2.1749 | 2.9695 | 4.9005 | 2.5922 | 4.4794 | 3.1060 | H9 | 3.7292 | 3.8921 | 2.1162 | 4.4903 | 1.0930 | 5.0145 | 2.5922 | 4.9005 | 5.8243 | 1.8992 | 4.9030 | H10 | 3.7292 | 3.8921 | 4.4903 | 2.1162 | 5.0145 | 1.0930 | 4.9005 | 2.5922 | 5.8243 | 4.9030 | 1.8992 | H11 | 2.6728 | 2.1828 | 2.0697 | 3.7055 | 1.1021 | 3.9549 | 3.1060 | 4.4794 | 1.8992 | 4.9030 | 3.5082 | H12 | 2.6728 | 2.1828 | 3.7055 | 2.0697 | 3.9549 | 1.1021 | 4.4794 | 3.1060 | 4.9030 | 1.8992 | 3.5082 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 113.728 | S1 | C3 | H7 | 117.356 | |
S1 | C4 | C6 | 113.728 | S1 | C4 | H8 | 117.356 | |
O2 | S1 | C3 | 105.047 | O2 | S1 | C4 | 105.047 | |
C3 | S1 | C4 | 92.873 | C3 | C5 | H9 | 122.691 | |
C3 | C5 | H11 | 117.495 | C4 | C6 | H10 | 122.691 | |
C4 | C6 | H12 | 117.495 | C5 | C3 | H7 | 128.810 | |
C6 | C4 | H8 | 128.810 | H9 | C5 | H11 | 119.812 | |
H10 | C6 | H12 | 119.812 |