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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -835.998551 |
| Energy at 298.15K | |
| HF Energy | -835.308532 |
| Nuclear repulsion energy | 149.167576 |
| 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 | 3158 | 3041 | ||||
| 2 | A | 3142 | 3026 | ||||
| 3 | A | 3067 | 2953 | ||||
| 4 | A | 2669 | 2570 | ||||
| 5 | A | 1495 | 1439 | ||||
| 6 | A | 1476 | 1422 | ||||
| 7 | A | 1354 | 1304 | ||||
| 8 | A | 978 | 942 | ||||
| 9 | A | 974 | 938 | ||||
| 10 | A | 887 | 854 | ||||
| 11 | A | 719 | 692 | ||||
| 12 | A | 523 | 504 | ||||
| 13 | A | 323 | 311 | ||||
| 14 | A | 239 | 231 | ||||
| 15 | A | 174 | 167 |
| A | B | C |
|---|---|---|
| 0.55266 | 0.14751 | 0.12201 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.627 | 0.696 | -0.006 |
| S2 | -0.482 | -0.711 | 0.014 |
| S3 | 1.346 | 0.243 | -0.087 |
| H4 | 1.536 | 0.438 | 1.228 |
| H5 | -1.469 | 1.300 | -0.892 |
| H6 | -2.629 | 0.271 | -0.029 |
| H7 | -1.511 | 1.299 | 0.889 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8142 | 3.0089 | 3.4051 | 1.0846 | 1.0880 | 1.0850 | S2 | 1.8142 | 2.0640 | 2.6197 | 2.4166 | 2.3614 | 2.4213 | S3 | 3.0089 | 2.0640 | 1.3425 | 3.1128 | 3.9755 | 3.1984 | H4 | 3.4051 | 2.6197 | 1.3425 | 3.7769 | 4.3534 | 3.1843 | H5 | 1.0846 | 2.4166 | 3.1128 | 3.7769 | 1.7749 | 1.7812 | H6 | 1.0880 | 2.3614 | 3.9755 | 4.3534 | 1.7749 | 1.7743 | H7 | 1.0850 | 2.4213 | 3.1984 | 3.1843 | 1.7812 | 1.7743 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 101.571 | S2 | C1 | H5 | 110.405 | |
| S2 | C1 | H6 | 106.200 | S2 | C1 | H7 | 110.741 | |
| S2 | S3 | H4 | 98.304 | H5 | C1 | H6 | 109.564 | |
| H5 | C1 | H7 | 110.363 | H6 | C1 | H7 | 109.475 |