| |
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 | -639.815937 |
| Energy at 298.15K | -639.823725 |
| HF Energy | -639.218995 |
| Nuclear repulsion energy | 277.576910 |
| 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' | 3494 | 3358 | 35.73 | |||
| 2 | A' | 3135 | 3013 | 2.89 | |||
| 3 | A' | 3057 | 2938 | 1.32 | |||
| 4 | A' | 1683 | 1617 | 59.41 | |||
| 5 | A' | 1542 | 1482 | 6.65 | |||
| 6 | A' | 1464 | 1407 | 16.36 | |||
| 7 | A' | 1180 | 1134 | 172.22 | |||
| 8 | A' | 1055 | 1014 | 30.32 | |||
| 9 | A' | 940 | 903 | 204.76 | |||
| 10 | A' | 768 | 738 | 41.80 | |||
| 11 | A' | 532 | 511 | 129.64 | |||
| 12 | A' | 491 | 472 | 35.16 | |||
| 13 | A' | 440 | 422 | 221.73 | |||
| 14 | A' | 315 | 303 | 0.39 | |||
| 15 | A" | 3618 | 3478 | 41.68 | |||
| 16 | A" | 3146 | 3024 | 3.48 | |||
| 17 | A" | 1544 | 1484 | 3.06 | |||
| 18 | A" | 1424 | 1369 | 201.96 | |||
| 19 | A" | 1100 | 1057 | 1.47 | |||
| 20 | A" | 1034 | 994 | 0.12 | |||
| 21 | A" | 431 | 414 | 0.32 | |||
| 22 | A" | 343 | 330 | 3.24 | |||
| 23 | A" | 249 | 239 | 0.02 | |||
| 24 | A" | 168 | 161 | 19.97 |
| A | B | C |
|---|---|---|
| 0.15534 | 0.14620 | 0.14400 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.659 | -0.048 | 0.000 |
| S2 | 0.115 | -0.136 | 0.000 |
| N3 | 0.537 | 1.459 | 0.000 |
| O4 | 0.537 | -0.707 | 1.275 |
| O5 | 0.537 | -0.707 | -1.275 |
| H6 | -2.062 | -1.069 | 0.000 |
| H7 | -2.002 | 0.480 | 0.897 |
| H8 | -2.002 | 0.480 | -0.897 |
| H9 | 0.914 | 1.837 | 0.866 |
| H10 | 0.914 | 1.837 | -0.866 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7765 | 2.6636 | 2.6241 | 2.6241 | 1.0971 | 1.0956 | 1.0956 | 3.3053 | 3.3053 | S2 | 1.7765 | 1.6496 | 1.4597 | 1.4597 | 2.3679 | 2.3802 | 2.3802 | 2.2979 | 2.2979 | N3 | 2.6636 | 1.6496 | 2.5135 | 2.5135 | 3.6250 | 2.8654 | 2.8654 | 1.0176 | 1.0176 | O4 | 2.6241 | 1.4597 | 2.5135 | 2.5501 | 2.9171 | 2.8286 | 3.5461 | 2.6041 | 3.3466 | O5 | 2.6241 | 1.4597 | 2.5135 | 2.5501 | 2.9171 | 3.5461 | 2.8286 | 3.3466 | 2.6041 | H6 | 1.0971 | 2.3679 | 3.6250 | 2.9171 | 2.9171 | 1.7905 | 1.7905 | 4.2481 | 4.2481 | H7 | 1.0956 | 2.3802 | 2.8654 | 2.8286 | 3.5461 | 1.7905 | 1.7937 | 3.2166 | 3.6681 | H8 | 1.0956 | 2.3802 | 2.8654 | 3.5461 | 2.8286 | 1.7905 | 1.7937 | 3.6681 | 3.2166 | H9 | 3.3053 | 2.2979 | 1.0176 | 2.6041 | 3.3466 | 4.2481 | 3.2166 | 3.6681 | 1.7328 | H10 | 3.3053 | 2.2979 | 1.0176 | 3.3466 | 2.6041 | 4.2481 | 3.6681 | 3.2166 | 1.7328 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.991 | C1 | S2 | O4 | 107.960 | |
| C1 | S2 | O5 | 107.960 | S2 | C1 | H6 | 108.662 | |
| S2 | C1 | H7 | 109.655 | S2 | C1 | H8 | 109.655 | |
| S2 | N3 | H9 | 116.989 | S2 | N3 | H10 | 116.989 | |
| N3 | S2 | O4 | 107.721 | N3 | S2 | O5 | 107.721 | |
| O4 | S2 | O5 | 121.740 | H6 | C1 | H7 | 109.481 | |
| H6 | C1 | H8 | 109.481 | H7 | C1 | H8 | 109.886 | |
| H9 | N3 | H10 | 116.726 |