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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 | -643.281808 |
| Energy at 298.15K | -643.289564 |
| HF Energy | -642.401840 |
| Nuclear repulsion energy | 275.343537 |
| 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' | 3522 | 3522 | 27.59 | |||
| 2 | A' | 3220 | 3220 | 0.30 | |||
| 3 | A' | 3103 | 3103 | 0.70 | |||
| 4 | A' | 1603 | 1603 | 27.96 | |||
| 5 | A' | 1457 | 1457 | 5.30 | |||
| 6 | A' | 1356 | 1356 | 11.63 | |||
| 7 | A' | 1141 | 1141 | 185.30 | |||
| 8 | A' | 987 | 987 | 27.05 | |||
| 9 | A' | 922 | 922 | 82.39 | |||
| 10 | A' | 760 | 760 | 137.78 | |||
| 11 | A' | 727 | 727 | 88.42 | |||
| 12 | A' | 492 | 492 | 56.20 | |||
| 13 | A' | 469 | 469 | 22.42 | |||
| 14 | A' | 295 | 295 | 4.57 | |||
| 15 | A" | 3629 | 3629 | 38.65 | |||
| 16 | A" | 3229 | 3229 | 0.47 | |||
| 17 | A" | 1458 | 1458 | 1.09 | |||
| 18 | A" | 1361 | 1361 | 217.21 | |||
| 19 | A" | 1122 | 1122 | 9.50 | |||
| 20 | A" | 970 | 970 | 0.61 | |||
| 21 | A" | 390 | 390 | 0.75 | |||
| 22 | A" | 317 | 317 | 2.73 | |||
| 23 | A" | 223 | 223 | 0.59 | |||
| 24 | A" | 157 | 157 | 45.47 |
| A | B | C |
|---|---|---|
| 0.15308 | 0.14390 | 0.14139 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.675 | -0.038 | 0.000 |
| S2 | 0.107 | -0.138 | 0.000 |
| N3 | 0.529 | 1.507 | 0.000 |
| O4 | 0.529 | -0.710 | 1.288 |
| O5 | 0.529 | -0.710 | -1.288 |
| H6 | -2.048 | -1.073 | 0.000 |
| H7 | -1.995 | 0.492 | 0.908 |
| H8 | -1.995 | 0.492 | -0.908 |
| H9 | 1.103 | 1.667 | 0.832 |
| H10 | 1.103 | 1.667 | -0.832 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7846 | 2.6918 | 2.6396 | 2.6396 | 1.1003 | 1.0988 | 1.0988 | 3.3640 | 3.3640 | S2 | 1.7846 | 1.6987 | 1.4708 | 1.4708 | 2.3492 | 2.3747 | 2.3747 | 2.2231 | 2.2231 | N3 | 2.6918 | 1.6987 | 2.5637 | 2.5637 | 3.6470 | 2.8682 | 2.8682 | 1.0233 | 1.0233 | O4 | 2.6396 | 1.4708 | 2.5637 | 2.5755 | 2.9041 | 2.8213 | 3.5547 | 2.4867 | 3.2356 | O5 | 2.6396 | 1.4708 | 2.5637 | 2.5755 | 2.9041 | 3.5547 | 2.8213 | 3.2356 | 2.4867 | H6 | 1.1003 | 2.3492 | 3.6470 | 2.9041 | 2.9041 | 1.8100 | 1.8100 | 4.2580 | 4.2580 | H7 | 1.0988 | 2.3747 | 2.8682 | 2.8213 | 3.5547 | 1.8100 | 1.8156 | 3.3145 | 3.7425 | H8 | 1.0988 | 2.3747 | 2.8682 | 3.5547 | 2.8213 | 1.8100 | 1.8156 | 3.7425 | 3.3145 | H9 | 3.3640 | 2.2231 | 1.0233 | 2.4867 | 3.2356 | 4.2580 | 3.3145 | 3.7425 | 1.6638 | H10 | 3.3640 | 2.2231 | 1.0233 | 3.2356 | 2.4867 | 4.2580 | 3.7425 | 3.3145 | 1.6638 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.178 | C1 | S2 | O4 | 107.967 | |
| C1 | S2 | O5 | 107.967 | S2 | C1 | H6 | 106.619 | |
| S2 | C1 | H7 | 108.537 | S2 | C1 | H8 | 108.537 | |
| S2 | N3 | H9 | 106.879 | S2 | N3 | H10 | 106.879 | |
| N3 | S2 | O4 | 107.756 | N3 | S2 | O5 | 107.756 | |
| O4 | S2 | O5 | 122.221 | H6 | C1 | H7 | 110.782 | |
| H6 | C1 | H8 | 110.782 | H7 | C1 | H8 | 111.412 | |
| H9 | N3 | H10 | 108.772 |