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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 | -835.903623 |
| Energy at 298.15K | |
| HF Energy | -835.299098 |
| Nuclear repulsion energy | 149.165188 |
| 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 | 3153 | 3153 | ||||
| 2 | A | 3138 | 3138 | ||||
| 3 | A | 3048 | 3048 | ||||
| 4 | A | 2668 | 2668 | ||||
| 5 | A | 1485 | 1485 | ||||
| 6 | A | 1465 | 1465 | ||||
| 7 | A | 1352 | 1352 | ||||
| 8 | A | 975 | 975 | ||||
| 9 | A | 971 | 971 | ||||
| 10 | A | 887 | 887 | ||||
| 11 | A | 711 | 711 | ||||
| 12 | A | 515 | 515 | ||||
| 13 | A | 327 | 327 | ||||
| 14 | A | 240 | 240 | ||||
| 15 | A | 173 | 173 |
| A | B | C |
|---|---|---|
| 0.55501 | 0.14724 | 0.12195 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.633 | 0.691 | -0.006 |
| S2 | -0.478 | -0.709 | 0.015 |
| S3 | 1.346 | 0.244 | -0.087 |
| H4 | 1.541 | 0.442 | 1.226 |
| H5 | -1.479 | 1.299 | -0.895 |
| H6 | -2.635 | 0.258 | -0.028 |
| H7 | -1.520 | 1.298 | 0.891 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8159 | 3.0139 | 3.4137 | 1.0882 | 1.0916 | 1.0886 | S2 | 1.8159 | 2.0601 | 2.6203 | 2.4210 | 2.3648 | 2.4256 | S3 | 3.0139 | 2.0601 | 1.3423 | 3.1218 | 3.9816 | 3.2068 | H4 | 3.4137 | 2.6203 | 1.3423 | 3.7882 | 4.3639 | 3.1958 | H5 | 1.0882 | 2.4210 | 3.1218 | 3.7882 | 1.7809 | 1.7869 | H6 | 1.0916 | 2.3648 | 3.9816 | 4.3639 | 1.7809 | 1.7803 | H7 | 1.0886 | 2.4256 | 3.2068 | 3.1958 | 1.7869 | 1.7803 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 101.895 | S2 | C1 | H5 | 110.438 | |
| S2 | C1 | H6 | 106.155 | S2 | C1 | H7 | 110.755 | |
| S2 | S3 | H4 | 98.529 | H5 | C1 | H6 | 109.572 | |
| H5 | C1 | H7 | 110.345 | H6 | C1 | H7 | 109.483 |