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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 | -835.664474 |
| Energy at 298.15K | |
| HF Energy | -835.210479 |
| Nuclear repulsion energy | 148.171430 |
| 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 | 3174 | 3081 | ||||
| 2 | A | 3160 | 3067 | ||||
| 3 | A | 3069 | 2979 | ||||
| 4 | A | 2646 | 2568 | ||||
| 5 | A | 1522 | 1478 | ||||
| 6 | A | 1502 | 1458 | ||||
| 7 | A | 1416 | 1374 | ||||
| 8 | A | 1019 | 989 | ||||
| 9 | A | 1016 | 986 | ||||
| 10 | A | 914 | 888 | ||||
| 11 | A | 728 | 707 | ||||
| 12 | A | 509 | 495 | ||||
| 13 | A | 315 | 306 | ||||
| 14 | A | 244 | 237 | ||||
| 15 | A | 174 | 169 |
| A | B | C |
|---|---|---|
| 0.54831 | 0.14528 | 0.12033 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.638 | 0.697 | -0.006 |
| S2 | -0.486 | -0.713 | 0.015 |
| S3 | 1.356 | 0.243 | -0.088 |
| H4 | 1.568 | 0.452 | 1.233 |
| H5 | -1.479 | 1.316 | -0.894 |
| H6 | -2.649 | 0.272 | -0.037 |
| H7 | -1.535 | 1.307 | 0.897 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8209 | 3.0292 | 3.4457 | 1.0940 | 1.0969 | 1.0946 | S2 | 1.8209 | 2.0779 | 2.6570 | 2.4353 | 2.3770 | 2.4416 | S3 | 3.0292 | 2.0779 | 1.3540 | 3.1368 | 4.0050 | 3.2348 | H4 | 3.4457 | 2.6570 | 1.3540 | 3.8151 | 4.4077 | 3.2368 | H5 | 1.0940 | 2.4353 | 3.1368 | 3.8151 | 1.7862 | 1.7915 | H6 | 1.0969 | 2.3770 | 4.0050 | 4.4077 | 1.7862 | 1.7846 | H7 | 1.0946 | 2.4416 | 3.2348 | 3.2368 | 1.7915 | 1.7846 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 101.766 | S2 | C1 | H5 | 110.854 | |
| S2 | C1 | H6 | 106.452 | S2 | C1 | H7 | 111.292 | |
| S2 | S3 | H4 | 99.292 | H5 | C1 | H6 | 109.233 | |
| H5 | C1 | H7 | 109.881 | H6 | C1 | H7 | 109.040 |