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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 | -643.310862 |
| Energy at 298.15K | -643.318495 |
| HF Energy | -642.399645 |
| Nuclear repulsion energy | 273.993038 |
| 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' | 3481 | 3339 | ||||
| 2 | A' | 3202 | 3071 | ||||
| 3 | A' | 3083 | 2957 | ||||
| 4 | A' | 1587 | 1522 | ||||
| 5 | A' | 1447 | 1387 | ||||
| 6 | A' | 1337 | 1282 | ||||
| 7 | A' | 1113 | 1068 | ||||
| 8 | A' | 973 | 933 | ||||
| 9 | A' | 919 | 881 | ||||
| 10 | A' | 750 | 720 | ||||
| 11 | A' | 697 | 668 | ||||
| 12 | A' | 478 | 458 | ||||
| 13 | A' | 454 | 436 | ||||
| 14 | A' | 288 | 276 | ||||
| 15 | A" | 3590 | 3443 | ||||
| 16 | A" | 3211 | 3079 | ||||
| 17 | A" | 1448 | 1388 | ||||
| 18 | A" | 1334 | 1280 | ||||
| 19 | A" | 1107 | 1062 | ||||
| 20 | A" | 955 | 916 | ||||
| 21 | A" | 377 | 362 | ||||
| 22 | A" | 308 | 295 | ||||
| 23 | A" | 216 | 207 | ||||
| 24 | A" | 143 | 137 |
| A | B | C |
|---|---|---|
| 0.15109 | 0.14267 | 0.14023 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.680 | -0.032 | 0.000 |
| S2 | 0.108 | -0.142 | 0.000 |
| N3 | 0.529 | 1.519 | 0.000 |
| O4 | 0.529 | -0.714 | 1.296 |
| O5 | 0.529 | -0.714 | -1.296 |
| H6 | -2.058 | -1.067 | 0.000 |
| H7 | -1.997 | 0.501 | 0.909 |
| H8 | -1.997 | 0.501 | -0.909 |
| H9 | 1.115 | 1.660 | 0.831 |
| H10 | 1.115 | 1.660 | -0.831 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7912 | 2.6991 | 2.6506 | 2.6506 | 1.1019 | 1.1005 | 1.1005 | 3.3712 | 3.3712 | S2 | 1.7912 | 1.7131 | 1.4784 | 1.4784 | 2.3551 | 2.3814 | 2.3814 | 2.2251 | 2.2251 | N3 | 2.6991 | 1.7131 | 2.5821 | 2.5821 | 3.6577 | 2.8716 | 2.8716 | 1.0263 | 1.0263 | O4 | 2.6506 | 1.4784 | 2.5821 | 2.5927 | 2.9150 | 2.8299 | 3.5670 | 2.4895 | 3.2412 | O5 | 2.6506 | 1.4784 | 2.5821 | 2.5927 | 2.9150 | 3.5670 | 2.8299 | 3.2412 | 2.4895 | H6 | 1.1019 | 2.3551 | 3.6577 | 2.9150 | 2.9150 | 1.8133 | 1.8133 | 4.2655 | 4.2655 | H7 | 1.1005 | 2.3814 | 2.8716 | 2.8299 | 3.5670 | 1.8133 | 1.8185 | 3.3221 | 3.7494 | H8 | 1.1005 | 2.3814 | 2.8716 | 3.5670 | 2.8299 | 1.8133 | 1.8185 | 3.7494 | 3.3221 | H9 | 3.3712 | 2.2251 | 1.0263 | 2.4895 | 3.2412 | 4.2655 | 3.3221 | 3.7494 | 1.6615 | H10 | 3.3712 | 2.2251 | 1.0263 | 3.2412 | 2.4895 | 4.2655 | 3.7494 | 3.3221 | 1.6615 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 100.723 | C1 | S2 | O4 | 107.945 | |
| C1 | S2 | O5 | 107.945 | S2 | C1 | H6 | 106.548 | |
| S2 | C1 | H7 | 108.507 | S2 | C1 | H8 | 108.507 | |
| S2 | N3 | H9 | 105.891 | S2 | N3 | H10 | 105.891 | |
| N3 | S2 | O4 | 107.777 | N3 | S2 | O5 | 107.777 | |
| O4 | S2 | O5 | 122.526 | H6 | C1 | H7 | 110.839 | |
| H6 | C1 | H8 | 110.839 | H7 | C1 | H8 | 111.422 | |
| H9 | N3 | H10 | 108.086 |