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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 | -639.789605 |
| Energy at 298.15K | -639.797412 |
| HF Energy | -639.219380 |
| Nuclear repulsion energy | 277.771521 |
| 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' | 3523 | 3352 | 42.84 | |||
| 2 | A' | 3194 | 3038 | 1.99 | |||
| 3 | A' | 3108 | 2957 | 0.65 | |||
| 4 | A' | 1692 | 1609 | 61.46 | |||
| 5 | A' | 1565 | 1489 | 7.05 | |||
| 6 | A' | 1478 | 1406 | 18.69 | |||
| 7 | A' | 1208 | 1149 | 176.54 | |||
| 8 | A' | 1067 | 1015 | 28.45 | |||
| 9 | A' | 936 | 890 | 215.35 | |||
| 10 | A' | 775 | 738 | 46.38 | |||
| 11 | A' | 534 | 508 | 111.16 | |||
| 12 | A' | 494 | 470 | 33.46 | |||
| 13 | A' | 435 | 414 | 236.57 | |||
| 14 | A' | 317 | 302 | 0.23 | |||
| 15 | A" | 3655 | 3477 | 48.50 | |||
| 16 | A" | 3206 | 3049 | 2.60 | |||
| 17 | A" | 1566 | 1490 | 2.81 | |||
| 18 | A" | 1455 | 1385 | 212.91 | |||
| 19 | A" | 1103 | 1050 | 2.77 | |||
| 20 | A" | 1041 | 990 | 0.06 | |||
| 21 | A" | 433 | 412 | 0.27 | |||
| 22 | A" | 345 | 328 | 3.08 | |||
| 23 | A" | 259 | 246 | 0.00 | |||
| 24 | A" | 160 | 153 | 18.65 |
| A | B | C |
|---|---|---|
| 0.15520 | 0.14656 | 0.14436 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.656 | -0.046 | 0.000 |
| S2 | 0.116 | -0.137 | 0.000 |
| N3 | 0.536 | 1.458 | 0.000 |
| O4 | 0.536 | -0.708 | 1.276 |
| O5 | 0.536 | -0.708 | -1.276 |
| H6 | -2.059 | -1.062 | 0.000 |
| H7 | -1.996 | 0.481 | 0.894 |
| H8 | -1.996 | 0.481 | -0.894 |
| H9 | 0.904 | 1.842 | 0.866 |
| H10 | 0.904 | 1.842 | -0.866 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7741 | 2.6577 | 2.6206 | 2.6206 | 1.0936 | 1.0919 | 1.0919 | 3.2959 | 3.2959 | S2 | 1.7741 | 1.6500 | 1.4590 | 1.4590 | 2.3633 | 2.3756 | 2.3756 | 2.2994 | 2.2994 | N3 | 2.6577 | 1.6500 | 2.5137 | 2.5137 | 3.6171 | 2.8573 | 2.8573 | 1.0160 | 1.0160 | O4 | 2.6206 | 1.4590 | 2.5137 | 2.5515 | 2.9128 | 2.8230 | 3.5398 | 2.6081 | 3.3497 | O5 | 2.6206 | 1.4590 | 2.5137 | 2.5515 | 2.9128 | 3.5398 | 2.8230 | 3.3497 | 2.6081 | H6 | 1.0936 | 2.3633 | 3.6171 | 2.9128 | 2.9128 | 1.7845 | 1.7845 | 4.2378 | 4.2378 | H7 | 1.0919 | 2.3756 | 2.8573 | 2.8230 | 3.5398 | 1.7845 | 1.7877 | 3.2036 | 3.6549 | H8 | 1.0919 | 2.3756 | 2.8573 | 3.5398 | 2.8230 | 1.7845 | 1.7877 | 3.6549 | 3.2036 | H9 | 3.2959 | 2.2994 | 1.0160 | 2.6081 | 3.3497 | 4.2378 | 3.2036 | 3.6549 | 1.7316 | H10 | 3.2959 | 2.2994 | 1.0160 | 3.3497 | 2.6081 | 4.2378 | 3.6549 | 3.2036 | 1.7316 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.761 | C1 | S2 | O4 | 107.903 | |
| C1 | S2 | O5 | 107.903 | S2 | C1 | H6 | 108.660 | |
| S2 | C1 | H7 | 109.660 | S2 | C1 | H8 | 109.660 | |
| S2 | N3 | H9 | 117.196 | S2 | N3 | H10 | 117.196 | |
| N3 | S2 | O4 | 107.747 | N3 | S2 | O5 | 107.747 | |
| O4 | S2 | O5 | 121.952 | H6 | C1 | H7 | 109.475 | |
| H6 | C1 | H8 | 109.475 | H7 | C1 | H8 | 109.889 | |
| H9 | N3 | H10 | 116.902 |