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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 | -835.837358 |
| Energy at 298.15K | |
| HF Energy | -835.277395 |
| Nuclear repulsion energy | 147.577652 |
| 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 | 3168 | 3029 | ||||
| 2 | A | 3158 | 3019 | ||||
| 3 | A | 3062 | 2927 | ||||
| 4 | A | 2667 | 2550 | ||||
| 5 | A | 1484 | 1418 | ||||
| 6 | A | 1454 | 1390 | ||||
| 7 | A | 1391 | 1330 | ||||
| 8 | A | 994 | 950 | ||||
| 9 | A | 988 | 945 | ||||
| 10 | A | 891 | 852 | ||||
| 11 | A | 712 | 680 | ||||
| 12 | A | 503 | 481 | ||||
| 13 | A | 307 | 294 | ||||
| 14 | A | 240 | 230 | ||||
| 15 | A | 185 | 177 |
| A | B | C |
|---|---|---|
| 0.53962 | 0.14443 | 0.11930 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.636 | 0.709 | -0.005 |
| S2 | -0.494 | -0.719 | 0.014 |
| S3 | 1.363 | 0.244 | -0.087 |
| H4 | 1.557 | 0.432 | 1.234 |
| H5 | -1.476 | 1.317 | -0.894 |
| H6 | -2.645 | 0.292 | -0.026 |
| H7 | -1.515 | 1.317 | 0.890 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8289 | 3.0365 | 3.4366 | 1.0887 | 1.0914 | 1.0892 | S2 | 1.8289 | 2.0946 | 2.6498 | 2.4361 | 2.3769 | 2.4408 | S3 | 3.0365 | 2.0946 | 1.3481 | 3.1406 | 4.0088 | 3.2237 | H4 | 3.4366 | 2.6498 | 1.3481 | 3.8092 | 4.3891 | 3.2157 | H5 | 1.0887 | 2.4361 | 3.1406 | 3.8092 | 1.7802 | 1.7846 | H6 | 1.0914 | 2.3769 | 4.0088 | 4.3891 | 1.7802 | 1.7796 | H7 | 1.0892 | 2.4408 | 3.2237 | 3.2157 | 1.7846 | 1.7796 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 101.199 | S2 | C1 | H5 | 110.650 | |
| S2 | C1 | H6 | 106.201 | S2 | C1 | H7 | 110.978 | |
| S2 | S3 | H4 | 98.312 | H5 | C1 | H6 | 109.482 | |
| H5 | C1 | H7 | 110.054 | H6 | C1 | H7 | 109.390 |