| |
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 | -643.235462 |
| Energy at 298.15K | -643.243215 |
| HF Energy | -642.383479 |
| Nuclear repulsion energy | 275.745536 |
| 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' | 3489 | 3347 | ||||
| 2 | A' | 3195 | 3065 | ||||
| 3 | A' | 3090 | 2965 | ||||
| 4 | A' | 1648 | 1581 | ||||
| 5 | A' | 1497 | 1436 | ||||
| 6 | A' | 1412 | 1354 | ||||
| 7 | A' | 1143 | 1097 | ||||
| 8 | A' | 1030 | 988 | ||||
| 9 | A' | 932 | 894 | ||||
| 10 | A' | 759 | 729 | ||||
| 11 | A' | 717 | 688 | ||||
| 12 | A' | 496 | 476 | ||||
| 13 | A' | 471 | 452 | ||||
| 14 | A' | 292 | 281 | ||||
| 15 | A" | 3598 | 3451 | ||||
| 16 | A" | 3203 | 3073 | ||||
| 17 | A" | 1498 | 1437 | ||||
| 18 | A" | 1369 | 1314 | ||||
| 19 | A" | 1136 | 1089 | ||||
| 20 | A" | 1016 | 975 | ||||
| 21 | A" | 395 | 379 | ||||
| 22 | A" | 324 | 311 | ||||
| 23 | A" | 232 | 222 | ||||
| 24 | A" | 151 | 145 |
| A | B | C |
|---|---|---|
| 0.15424 | 0.14404 | 0.14120 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.675 | -0.054 | 0.000 |
| S2 | 0.107 | -0.136 | 0.000 |
| N3 | 0.532 | 1.502 | 0.000 |
| O4 | 0.532 | -0.704 | 1.284 |
| O5 | 0.532 | -0.704 | -1.284 |
| H6 | -2.045 | -1.085 | 0.000 |
| H7 | -2.005 | 0.471 | 0.901 |
| H8 | -2.005 | 0.471 | -0.901 |
| H9 | 1.082 | 1.700 | 0.838 |
| H10 | 1.082 | 1.700 | -0.838 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7838 | 2.7012 | 2.6354 | 2.6354 | 1.0950 | 1.0936 | 1.0936 | 3.3739 | 3.3739 | S2 | 1.7838 | 1.6929 | 1.4674 | 1.4674 | 2.3515 | 2.3743 | 2.3743 | 2.2417 | 2.2417 | N3 | 2.7012 | 1.6929 | 2.5531 | 2.5531 | 3.6518 | 2.8828 | 2.8828 | 1.0219 | 1.0219 | O4 | 2.6354 | 1.4674 | 2.5531 | 2.5687 | 2.9045 | 2.8219 | 3.5484 | 2.5061 | 3.2539 | O5 | 2.6354 | 1.4674 | 2.5531 | 2.5687 | 2.9045 | 3.5484 | 2.8219 | 3.2539 | 2.5061 | H6 | 1.0950 | 2.3515 | 3.6518 | 2.9045 | 2.9045 | 1.7984 | 1.7984 | 4.2704 | 4.2704 | H7 | 1.0936 | 2.3743 | 2.8828 | 2.8219 | 3.5484 | 1.7984 | 1.8018 | 3.3229 | 3.7500 | H8 | 1.0936 | 2.3743 | 2.8828 | 3.5484 | 2.8219 | 1.7984 | 1.8018 | 3.7500 | 3.3229 | H9 | 3.3739 | 2.2417 | 1.0219 | 2.5061 | 3.2539 | 4.2704 | 3.3229 | 3.7500 | 1.6767 | H10 | 3.3739 | 2.2417 | 1.0219 | 3.2539 | 2.5061 | 4.2704 | 3.7500 | 3.3229 | 1.6767 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.930 | C1 | S2 | O4 | 107.907 | |
| C1 | S2 | O5 | 107.907 | S2 | C1 | H6 | 107.096 | |
| S2 | C1 | H7 | 108.829 | S2 | C1 | H8 | 108.829 | |
| S2 | N3 | H9 | 108.804 | S2 | N3 | H10 | 108.804 | |
| N3 | S2 | O4 | 107.564 | N3 | S2 | O5 | 107.564 | |
| O4 | S2 | O5 | 122.145 | H6 | C1 | H7 | 110.520 | |
| H6 | C1 | H8 | 110.520 | H7 | C1 | H8 | 110.938 | |
| H9 | N3 | H10 | 110.251 |