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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 | -835.708348 |
| Energy at 298.15K | |
| HF Energy | -835.221238 |
| Nuclear repulsion energy | 148.277726 |
| 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 | 3207 | 3207 | ||||
| 2 | A | 3195 | 3195 | ||||
| 3 | A | 3096 | 3096 | ||||
| 4 | A | 2717 | 2717 | ||||
| 5 | A | 1510 | 1510 | ||||
| 6 | A | 1483 | 1483 | ||||
| 7 | A | 1412 | 1412 | ||||
| 8 | A | 1009 | 1009 | ||||
| 9 | A | 1002 | 1002 | ||||
| 10 | A | 909 | 909 | ||||
| 11 | A | 724 | 724 | ||||
| 12 | A | 503 | 503 | ||||
| 13 | A | 292 | 292 | ||||
| 14 | A | 242 | 242 | ||||
| 15 | A | 170 | 170 |
| A | B | C |
|---|---|---|
| 0.54795 | 0.14546 | 0.12035 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.634 | 0.700 | -0.006 |
| S2 | -0.489 | -0.714 | 0.015 |
| S3 | 1.357 | 0.242 | -0.087 |
| H4 | 1.552 | 0.455 | 1.222 |
| H5 | -1.466 | 1.320 | -0.885 |
| H6 | -2.640 | 0.280 | -0.050 |
| H7 | -1.538 | 1.302 | 0.896 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8196 | 3.0272 | 3.4235 | 1.0882 | 1.0908 | 1.0888 | S2 | 1.8196 | 2.0811 | 2.6432 | 2.4296 | 2.3705 | 2.4373 | S3 | 3.0272 | 2.0811 | 1.3401 | 3.1260 | 3.9974 | 3.2364 | H4 | 3.4235 | 2.6432 | 1.3401 | 3.7813 | 4.3841 | 3.2212 | H5 | 1.0882 | 2.4296 | 3.1260 | 3.7813 | 1.7764 | 1.7822 | H6 | 1.0908 | 2.3705 | 3.9974 | 4.3841 | 1.7764 | 1.7752 | H7 | 1.0888 | 2.4373 | 3.2364 | 3.2212 | 1.7822 | 1.7752 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 101.588 | S2 | C1 | H5 | 110.821 | |
| S2 | C1 | H6 | 106.364 | S2 | C1 | H7 | 111.371 | |
| S2 | S3 | H4 | 98.866 | H5 | C1 | H6 | 109.218 | |
| H5 | C1 | H7 | 109.902 | H6 | C1 | H7 | 109.071 |