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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 | -643.504896 |
| Energy at 298.15K | -643.512762 |
| HF Energy | -642.495015 |
| Nuclear repulsion energy | 276.475508 |
| 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' | 3561 | 3375 | 35.58 | |||
| 2 | A' | 3215 | 3046 | 0.37 | |||
| 3 | A' | 3105 | 2942 | 0.46 | |||
| 4 | A' | 1617 | 1532 | 41.30 | |||
| 5 | A' | 1481 | 1403 | 5.11 | |||
| 6 | A' | 1403 | 1329 | 8.88 | |||
| 7 | A' | 1144 | 1083 | 195.48 | |||
| 8 | A' | 1016 | 963 | 22.93 | |||
| 9 | A' | 908 | 861 | 109.06 | |||
| 10 | A' | 743 | 704 | 32.25 | |||
| 11 | A' | 725 | 687 | 204.26 | |||
| 12 | A' | 501 | 475 | 58.43 | |||
| 13 | A' | 470 | 445 | 17.92 | |||
| 14 | A' | 296 | 281 | 5.29 | |||
| 15 | A" | 3670 | 3478 | 44.31 | |||
| 16 | A" | 3223 | 3054 | 0.60 | |||
| 17 | A" | 1483 | 1405 | 1.11 | |||
| 18 | A" | 1362 | 1291 | 272.67 | |||
| 19 | A" | 1119 | 1060 | 5.24 | |||
| 20 | A" | 1005 | 953 | 0.33 | |||
| 21 | A" | 405 | 384 | 0.45 | |||
| 22 | A" | 336 | 318 | 2.85 | |||
| 23 | A" | 232 | 220 | 4.56 | |||
| 24 | A" | 185 | 175 | 40.57 |
| A | B | C |
|---|---|---|
| 0.15554 | 0.14431 | 0.14146 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.682 | -0.058 | 0.000 |
| S2 | 0.106 | -0.136 | 0.000 |
| N3 | 0.535 | 1.495 | 0.000 |
| O4 | 0.535 | -0.699 | 1.279 |
| O5 | 0.535 | -0.699 | -1.279 |
| H6 | -2.037 | -1.086 | 0.000 |
| H7 | -2.003 | 0.463 | 0.897 |
| H8 | -2.003 | 0.463 | -0.897 |
| H9 | 1.067 | 1.704 | 0.835 |
| H10 | 1.067 | 1.704 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7894 | 2.7072 | 2.6387 | 2.6387 | 1.0876 | 1.0862 | 1.0862 | 3.3710 | 3.3710 | S2 | 1.7894 | 1.6866 | 1.4621 | 1.4621 | 2.3442 | 2.3685 | 2.3685 | 2.2380 | 2.2380 | N3 | 2.7072 | 1.6866 | 2.5395 | 2.5395 | 3.6443 | 2.8830 | 2.8830 | 1.0122 | 1.0122 | O4 | 2.6387 | 1.4621 | 2.5395 | 2.5582 | 2.8991 | 2.8176 | 3.5396 | 2.5010 | 3.2447 | O5 | 2.6387 | 1.4621 | 2.5395 | 2.5582 | 2.8991 | 3.5396 | 2.8176 | 3.2447 | 2.5010 | H6 | 1.0876 | 2.3442 | 3.6443 | 2.8991 | 2.8991 | 1.7907 | 1.7907 | 4.2572 | 4.2572 | H7 | 1.0862 | 2.3685 | 2.8830 | 2.8176 | 3.5396 | 1.7907 | 1.7942 | 3.3122 | 3.7374 | H8 | 1.0862 | 2.3685 | 2.8830 | 3.5396 | 2.8176 | 1.7907 | 1.7942 | 3.7374 | 3.3122 | H9 | 3.3710 | 2.2380 | 1.0122 | 2.5010 | 3.2447 | 4.2572 | 3.3122 | 3.7374 | 1.6704 | H10 | 3.3710 | 2.2380 | 1.0122 | 3.2447 | 2.5010 | 4.2572 | 3.7374 | 3.3122 | 1.6704 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.272 | C1 | S2 | O4 | 108.075 | |
| C1 | S2 | O5 | 108.075 | S2 | C1 | H6 | 106.584 | |
| S2 | C1 | H7 | 108.420 | S2 | C1 | H8 | 108.420 | |
| S2 | N3 | H9 | 109.497 | S2 | N3 | H10 | 109.497 | |
| N3 | S2 | O4 | 107.308 | N3 | S2 | O5 | 107.308 | |
| O4 | S2 | O5 | 122.059 | H6 | C1 | H7 | 110.935 | |
| H6 | C1 | H8 | 110.935 | H7 | C1 | H8 | 111.363 | |
| H9 | N3 | H10 | 111.204 |