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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -634.813264 |
| Energy at 298.15K | -634.819270 |
| HF Energy | -634.582775 |
| Nuclear repulsion energy | 252.615813 |
| 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' | 3566 | 3170 | 0.68 | |||
| 2 | A' | 3461 | 3076 | 21.37 | |||
| 3 | A' | 3362 | 2989 | 9.14 | |||
| 4 | A' | 1862 | 1655 | 4.72 | |||
| 5 | A' | 1668 | 1483 | 2.68 | |||
| 6 | A' | 1485 | 1320 | 5.55 | |||
| 7 | A' | 1131 | 1006 | 41.88 | |||
| 8 | A' | 1016 | 903 | 11.29 | |||
| 9 | A' | 722 | 642 | 82.96 | |||
| 10 | A' | 694 | 617 | 44.61 | |||
| 11 | A' | 550 | 489 | 157.79 | |||
| 12 | A' | 298 | 265 | 16.52 | |||
| 13 | A' | 259 | 230 | 7.58 | |||
| 14 | A' | 222 | 198 | 2.99 | |||
| 15 | A" | 3658 | 3252 | 13.26 | |||
| 16 | A" | 3571 | 3175 | 1.00 | |||
| 17 | A" | 1673 | 1487 | 2.17 | |||
| 18 | A" | 1183 | 1052 | 1.41 | |||
| 19 | A" | 1024 | 910 | 24.92 | |||
| 20 | A" | 754 | 670 | 56.88 | |||
| 21 | A" | 289 | 257 | 16.62 | |||
| 22 | A" | 208 | 185 | 7.79 | |||
| 23 | A" | 130 | 116 | 31.22 | |||
| 24 | A" | 70 | 62 | 0.02 |
| A | B | C |
|---|---|---|
| 0.12542 | 0.12089 | 0.12089 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.547 | 1.700 | 0.000 |
| S2 | -0.152 | -0.163 | 0.000 |
| N3 | 1.754 | 0.123 | 0.000 |
| O4 | -0.547 | -0.846 | 1.417 |
| O5 | -0.547 | -0.846 | -1.417 |
| H6 | -1.643 | 1.826 | 0.000 |
| H7 | -0.104 | 2.144 | 0.907 |
| H8 | -0.104 | 2.144 | -0.907 |
| H9 | 2.022 | -0.517 | 0.820 |
| H10 | 2.022 | -0.517 | -0.820 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.9041 | 2.7899 | 2.9136 | 2.9136 | 1.1034 | 1.1028 | 1.1028 | 3.4905 | 3.4905 | S2 | 1.9041 | 1.9278 | 1.6214 | 1.6214 | 2.4851 | 2.4792 | 2.4792 | 2.3501 | 2.3501 | N3 | 2.7899 | 1.9278 | 2.8705 | 2.8705 | 3.8003 | 2.8917 | 2.8917 | 1.0734 | 1.0734 | O4 | 2.9136 | 1.6214 | 2.8705 | 2.8330 | 3.2164 | 3.0654 | 3.8126 | 2.6573 | 3.4213 | O5 | 2.9136 | 1.6214 | 2.8705 | 2.8330 | 3.2164 | 3.8126 | 3.0654 | 3.4213 | 2.6573 | H6 | 1.1034 | 2.4851 | 3.8003 | 3.2164 | 3.2164 | 1.8148 | 1.8148 | 4.4259 | 4.4259 | H7 | 1.1028 | 2.4792 | 2.8917 | 3.0654 | 3.8126 | 1.8148 | 1.8141 | 3.4068 | 3.8183 | H8 | 1.1028 | 2.4792 | 2.8917 | 3.8126 | 3.0654 | 1.8148 | 1.8141 | 3.8183 | 3.4068 | H9 | 3.4905 | 2.3501 | 1.0734 | 2.6573 | 3.4213 | 4.4259 | 3.4068 | 3.8183 | 1.6392 | H10 | 3.4905 | 2.3501 | 1.0734 | 3.4213 | 2.6573 | 4.4259 | 3.8183 | 3.4068 | 1.6392 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 93.447 | C1 | S2 | O4 | 111.214 | |
| C1 | S2 | O5 | 111.214 | S2 | C1 | H6 | 108.486 | |
| S2 | C1 | H7 | 108.103 | S2 | C1 | H8 | 108.103 | |
| S2 | N3 | H9 | 99.102 | S2 | N3 | H10 | 99.102 | |
| N3 | S2 | O4 | 107.637 | N3 | S2 | O5 | 107.637 | |
| O4 | S2 | O5 | 121.765 | H6 | C1 | H7 | 110.688 | |
| H6 | C1 | H8 | 110.688 | H7 | C1 | H8 | 110.672 | |
| H9 | N3 | H10 | 99.564 |