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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2477.538649 |
| Energy at 298.15K | -2477.542840 |
| HF Energy | -2476.990938 |
| Nuclear repulsion energy | 187.532744 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3184 | 3184 | ||||
| 2 | A1 | 3081 | 3081 | ||||
| 3 | A1 | 1506 | 1506 | ||||
| 4 | A1 | 1349 | 1349 | ||||
| 5 | A1 | 987 | 987 | ||||
| 6 | A1 | 640 | 640 | ||||
| 7 | A1 | 217 | 217 | ||||
| 8 | A2 | 3178 | 3178 | ||||
| 9 | A2 | 1488 | 1488 | ||||
| 10 | A2 | 903 | 903 | ||||
| 11 | A2 | 172 | 172 | ||||
| 12 | B1 | 3173 | 3173 | ||||
| 13 | B1 | 1499 | 1499 | ||||
| 14 | B1 | 937 | 937 | ||||
| 15 | B1 | 175 | 175 | ||||
| 16 | B2 | 3185 | 3185 | ||||
| 17 | B2 | 3084 | 3084 | ||||
| 18 | B2 | 1501 | 1501 | ||||
| 19 | B2 | 1324 | 1324 | ||||
| 20 | B2 | 862 | 862 | ||||
| 21 | B2 | 657 | 657 |
| A | B | C |
|---|---|---|
| 0.38384 | 0.23154 | 0.15286 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.470 |
| C2 | 0.000 | 1.446 | -0.812 |
| C3 | 0.000 | -1.446 | -0.812 |
| H4 | 0.000 | 2.382 | -0.251 |
| H5 | 0.000 | -2.382 | -0.251 |
| H6 | 0.894 | 1.408 | -1.437 |
| H7 | -0.894 | 1.408 | -1.437 |
| H8 | -0.894 | -1.408 | -1.437 |
| H9 | 0.894 | -1.408 | -1.437 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9325 | 1.9325 | 2.4885 | 2.4885 | 2.5341 | 2.5341 | 2.5341 | 2.5341 | C2 | 1.9325 | 2.8913 | 1.0913 | 3.8682 | 1.0915 | 1.0915 | 3.0553 | 3.0553 | C3 | 1.9325 | 2.8913 | 3.8682 | 1.0913 | 3.0553 | 3.0553 | 1.0915 | 1.0915 | H4 | 2.4885 | 1.0913 | 3.8682 | 4.7634 | 1.7759 | 1.7759 | 4.0707 | 4.0707 | H5 | 2.4885 | 3.8682 | 1.0913 | 4.7634 | 4.0707 | 4.0707 | 1.7759 | 1.7759 | H6 | 2.5341 | 1.0915 | 3.0553 | 1.7759 | 4.0707 | 1.7877 | 3.3360 | 2.8166 | H7 | 2.5341 | 1.0915 | 3.0553 | 1.7759 | 4.0707 | 1.7877 | 2.8166 | 3.3360 | H8 | 2.5341 | 3.0553 | 1.0915 | 4.0707 | 1.7759 | 3.3360 | 2.8166 | 1.7877 | H9 | 2.5341 | 3.0553 | 1.0915 | 4.0707 | 1.7759 | 2.8166 | 3.3360 | 1.7877 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.487 | Se1 | C2 | H6 | 110.768 | |
| Se1 | C2 | H7 | 110.768 | Se1 | C3 | H5 | 107.487 | |
| Se1 | C3 | H8 | 110.768 | Se1 | C3 | H9 | 110.768 | |
| C2 | Se1 | C3 | 96.848 | H4 | C2 | H6 | 108.898 | |
| H4 | C2 | H7 | 108.898 | H5 | C3 | H8 | 108.898 | |
| H5 | C3 | H9 | 108.898 | H6 | C2 | H7 | 109.952 | |
| H8 | C3 | H9 | 109.952 |