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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 | -835.761073 |
| Energy at 298.15K | |
| HF Energy | -835.277413 |
| Nuclear repulsion energy | 147.644210 |
| 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 | 3056 | ||||
| 2 | A | 3163 | 3046 | ||||
| 3 | A | 3065 | 2951 | ||||
| 4 | A | 2692 | 2592 | ||||
| 5 | A | 1484 | 1429 | ||||
| 6 | A | 1453 | 1399 | ||||
| 7 | A | 1390 | 1339 | ||||
| 8 | A | 993 | 956 | ||||
| 9 | A | 987 | 950 | ||||
| 10 | A | 893 | 860 | ||||
| 11 | A | 713 | 686 | ||||
| 12 | A | 505 | 486 | ||||
| 13 | A | 307 | 296 | ||||
| 14 | A | 240 | 231 | ||||
| 15 | A | 184 | 178 |
| A | B | C |
|---|---|---|
| 0.54023 | 0.14455 | 0.11941 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.637 | 0.708 | -0.005 |
| S2 | -0.493 | -0.719 | 0.014 |
| S3 | 1.362 | 0.244 | -0.087 |
| H4 | 1.554 | 0.435 | 1.232 |
| H5 | -1.477 | 1.317 | -0.894 |
| H6 | -2.645 | 0.290 | -0.027 |
| H7 | -1.517 | 1.317 | 0.891 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8286 | 3.0358 | 3.4329 | 1.0894 | 1.0921 | 1.0899 | S2 | 1.8286 | 2.0929 | 2.6468 | 2.4367 | 2.3774 | 2.4415 | S3 | 3.0358 | 2.0929 | 1.3464 | 3.1409 | 4.0085 | 3.2245 | H4 | 3.4329 | 2.6468 | 1.3464 | 3.8060 | 4.3863 | 3.2131 | H5 | 1.0894 | 2.4367 | 3.1409 | 3.8060 | 1.7811 | 1.7855 | H6 | 1.0921 | 2.3774 | 4.0085 | 4.3863 | 1.7811 | 1.7803 | H7 | 1.0899 | 2.4415 | 3.2245 | 3.2131 | 1.7855 | 1.7803 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 101.241 | S2 | C1 | H5 | 110.683 | |
| S2 | C1 | H6 | 106.218 | S2 | C1 | H7 | 111.017 | |
| S2 | S3 | H4 | 98.290 | H5 | C1 | H6 | 109.456 | |
| H5 | C1 | H7 | 110.026 | H6 | C1 | H7 | 109.355 |