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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 | -643.441847 |
| Energy at 298.15K | -643.449579 |
| HF Energy | -642.492645 |
| Nuclear repulsion energy | 274.795196 |
| 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' | 3519 | 3389 | ||||
| 2 | A' | 3194 | 3076 | ||||
| 3 | A' | 3082 | 2969 | ||||
| 4 | A' | 1595 | 1537 | ||||
| 5 | A' | 1466 | 1412 | ||||
| 6 | A' | 1380 | 1329 | ||||
| 7 | A' | 1111 | 1070 | ||||
| 8 | A' | 999 | 962 | ||||
| 9 | A' | 896 | 863 | ||||
| 10 | A' | 733 | 706 | ||||
| 11 | A' | 701 | 675 | ||||
| 12 | A' | 484 | 467 | ||||
| 13 | A' | 453 | 437 | ||||
| 14 | A' | 288 | 278 | ||||
| 15 | A" | 3629 | 3496 | ||||
| 16 | A" | 3202 | 3084 | ||||
| 17 | A" | 1467 | 1413 | ||||
| 18 | A" | 1330 | 1281 | ||||
| 19 | A" | 1098 | 1058 | ||||
| 20 | A" | 989 | 953 | ||||
| 21 | A" | 392 | 377 | ||||
| 22 | A" | 325 | 313 | ||||
| 23 | A" | 225 | 217 | ||||
| 24 | A" | 168 | 162 |
| A | B | C |
|---|---|---|
| 0.15326 | 0.14273 | 0.13986 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.691 | -0.054 | 0.000 |
| S2 | 0.107 | -0.139 | 0.000 |
| N3 | 0.536 | 1.507 | 0.000 |
| O4 | 0.536 | -0.704 | 1.289 |
| O5 | 0.536 | -0.704 | -1.289 |
| H6 | -2.048 | -1.084 | 0.000 |
| H7 | -2.008 | 0.471 | 0.900 |
| H8 | -2.008 | 0.471 | -0.900 |
| H9 | 1.080 | 1.702 | 0.836 |
| H10 | 1.080 | 1.702 | -0.836 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7998 | 2.7196 | 2.6542 | 2.6542 | 1.0901 | 1.0888 | 1.0888 | 3.3849 | 3.3849 | S2 | 1.7998 | 1.7006 | 1.4717 | 1.4717 | 2.3534 | 2.3779 | 2.3779 | 2.2435 | 2.2435 | N3 | 2.7196 | 1.7006 | 2.5592 | 2.5592 | 3.6594 | 2.8909 | 2.8909 | 1.0156 | 1.0156 | O4 | 2.6542 | 1.4717 | 2.5592 | 2.5785 | 2.9132 | 2.8293 | 3.5560 | 2.5081 | 3.2556 | O5 | 2.6542 | 1.4717 | 2.5592 | 2.5785 | 2.9132 | 3.5560 | 2.8293 | 3.2556 | 2.5081 | H6 | 1.0901 | 2.3534 | 3.6594 | 2.9132 | 2.9132 | 1.7965 | 1.7965 | 4.2712 | 4.2712 | H7 | 1.0888 | 2.3779 | 2.8909 | 2.8293 | 3.5560 | 1.7965 | 1.7996 | 3.3248 | 3.7499 | H8 | 1.0888 | 2.3779 | 2.8909 | 3.5560 | 2.8293 | 1.7965 | 1.7996 | 3.7499 | 3.3248 | H9 | 3.3849 | 2.2435 | 1.0156 | 2.5081 | 3.2556 | 4.2712 | 3.3248 | 3.7499 | 1.6711 | H10 | 3.3849 | 2.2435 | 1.0156 | 3.2556 | 2.5081 | 4.2712 | 3.7499 | 3.3248 | 1.6711 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.926 | C1 | S2 | O4 | 108.027 | |
| C1 | S2 | O5 | 108.027 | S2 | C1 | H6 | 106.444 | |
| S2 | C1 | H7 | 108.282 | S2 | C1 | H8 | 108.282 | |
| S2 | N3 | H9 | 108.738 | S2 | N3 | H10 | 108.738 | |
| N3 | S2 | O4 | 107.335 | N3 | S2 | O5 | 107.335 | |
| O4 | S2 | O5 | 122.332 | H6 | C1 | H7 | 111.080 | |
| H6 | C1 | H8 | 111.080 | H7 | C1 | H8 | 111.462 | |
| H9 | N3 | H10 | 110.714 |