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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 | -643.378981 |
| Energy at 298.15K | -643.386711 |
| HF Energy | -642.438133 |
| Nuclear repulsion energy | 274.002280 |
| 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' | 3506 | 3506 | 28.72 | |||
| 2 | A' | 3196 | 3196 | 0.20 | |||
| 3 | A' | 3080 | 3080 | 0.40 | |||
| 4 | A' | 1590 | 1590 | 30.10 | |||
| 5 | A' | 1446 | 1446 | 4.70 | |||
| 6 | A' | 1340 | 1340 | 8.67 | |||
| 7 | A' | 1104 | 1104 | 164.66 | |||
| 8 | A' | 982 | 982 | 21.49 | |||
| 9 | A' | 906 | 906 | 66.23 | |||
| 10 | A' | 746 | 746 | 112.77 | |||
| 11 | A' | 711 | 711 | 82.20 | |||
| 12 | A' | 485 | 485 | 52.61 | |||
| 13 | A' | 455 | 455 | 14.75 | |||
| 14 | A' | 287 | 287 | 5.47 | |||
| 15 | A" | 3614 | 3614 | 42.80 | |||
| 16 | A" | 3203 | 3203 | 0.32 | |||
| 17 | A" | 1446 | 1446 | 2.01 | |||
| 18 | A" | 1303 | 1303 | 234.35 | |||
| 19 | A" | 1116 | 1116 | 14.40 | |||
| 20 | A" | 967 | 967 | 0.48 | |||
| 21 | A" | 382 | 382 | 0.06 | |||
| 22 | A" | 321 | 321 | 3.20 | |||
| 23 | A" | 214 | 214 | 4.33 | |||
| 24 | A" | 178 | 178 | 35.62 |
| A | B | C |
|---|---|---|
| 0.15193 | 0.14250 | 0.13963 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.687 | -0.047 | 0.000 |
| S2 | 0.103 | -0.134 | 0.000 |
| N3 | 0.536 | 1.512 | 0.000 |
| O4 | 0.536 | -0.712 | 1.295 |
| O5 | 0.536 | -0.712 | -1.295 |
| H6 | -2.043 | -1.087 | 0.000 |
| H7 | -2.000 | 0.482 | 0.909 |
| H8 | -2.000 | 0.482 | -0.909 |
| H9 | 1.098 | 1.680 | 0.836 |
| H10 | 1.098 | 1.680 | -0.836 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7912 | 2.7150 | 2.6566 | 2.6566 | 1.0991 | 1.0979 | 1.0979 | 3.3815 | 3.3815 | S2 | 1.7912 | 1.7028 | 1.4824 | 1.4824 | 2.3473 | 2.3722 | 2.3722 | 2.2319 | 2.2319 | N3 | 2.7150 | 1.7028 | 2.5734 | 2.5734 | 3.6614 | 2.8840 | 2.8840 | 1.0210 | 1.0210 | O4 | 2.6566 | 1.4824 | 2.5734 | 2.5893 | 2.9097 | 2.8292 | 3.5656 | 2.4994 | 3.2520 | O5 | 2.6566 | 1.4824 | 2.5734 | 2.5893 | 2.9097 | 3.5656 | 2.8292 | 3.2520 | 2.4994 | H6 | 1.0991 | 2.3473 | 3.6614 | 2.9097 | 2.9097 | 1.8142 | 1.8142 | 4.2682 | 4.2682 | H7 | 1.0979 | 2.3722 | 2.8840 | 2.8292 | 3.5656 | 1.8142 | 1.8187 | 3.3219 | 3.7517 | H8 | 1.0979 | 2.3722 | 2.8840 | 3.5656 | 2.8292 | 1.8142 | 1.8187 | 3.7517 | 3.3219 | H9 | 3.3815 | 2.2319 | 1.0210 | 2.4994 | 3.2520 | 4.2682 | 3.3219 | 3.7517 | 1.6717 | H10 | 3.3815 | 2.2319 | 1.0210 | 3.2520 | 2.4994 | 4.2682 | 3.7517 | 3.3219 | 1.6717 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.955 | C1 | S2 | O4 | 108.119 | |
| C1 | S2 | O5 | 108.119 | S2 | C1 | H6 | 106.119 | |
| S2 | C1 | H7 | 107.965 | S2 | C1 | H8 | 107.965 | |
| S2 | N3 | H9 | 107.398 | S2 | N3 | H10 | 107.398 | |
| N3 | S2 | O4 | 107.593 | N3 | S2 | O5 | 107.593 | |
| O4 | S2 | O5 | 121.710 | H6 | C1 | H7 | 111.336 | |
| H6 | C1 | H8 | 111.336 | H7 | C1 | H8 | 111.836 | |
| H9 | N3 | H10 | 109.901 |