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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 | -2477.271153 |
| Energy at 298.15K | -2477.275235 |
| HF Energy | -2476.799402 |
| Nuclear repulsion energy | 185.638838 |
| 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 | 3178 | 3085 | ||||
| 2 | A1 | 3074 | 2984 | ||||
| 3 | A1 | 1529 | 1484 | ||||
| 4 | A1 | 1378 | 1338 | ||||
| 5 | A1 | 1010 | 981 | ||||
| 6 | A1 | 585 | 568 | ||||
| 7 | A1 | 221 | 214 | ||||
| 8 | A2 | 3176 | 3083 | ||||
| 9 | A2 | 1510 | 1466 | ||||
| 10 | A2 | 912 | 886 | ||||
| 11 | A2 | 156 | 152 | ||||
| 12 | B1 | 3171 | 3079 | ||||
| 13 | B1 | 1523 | 1478 | ||||
| 14 | B1 | 949 | 922 | ||||
| 15 | B1 | 156 | 151 | ||||
| 16 | B2 | 3178 | 3085 | ||||
| 17 | B2 | 3077 | 2986 | ||||
| 18 | B2 | 1523 | 1478 | ||||
| 19 | B2 | 1353 | 1313 | ||||
| 20 | B2 | 888 | 862 | ||||
| 21 | B2 | 605 | 587 |
| A | B | C |
|---|---|---|
| 0.37268 | 0.22795 | 0.14963 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.478 |
| C2 | 0.000 | 1.459 | -0.827 |
| C3 | 0.000 | -1.459 | -0.827 |
| H4 | 0.000 | 2.398 | -0.265 |
| H5 | 0.000 | -2.398 | -0.265 |
| H6 | 0.900 | 1.407 | -1.448 |
| H7 | -0.900 | 1.407 | -1.448 |
| H8 | -0.900 | -1.407 | -1.448 |
| H9 | 0.900 | -1.407 | -1.448 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9580 | 1.9580 | 2.5105 | 2.5105 | 2.5488 | 2.5488 | 2.5488 | 2.5488 | C2 | 1.9580 | 2.9190 | 1.0942 | 3.8984 | 1.0940 | 1.0940 | 3.0674 | 3.0674 | C3 | 1.9580 | 2.9190 | 3.8984 | 1.0942 | 3.0674 | 3.0674 | 1.0940 | 1.0940 | H4 | 2.5105 | 1.0942 | 3.8984 | 4.7961 | 1.7864 | 1.7864 | 4.0847 | 4.0847 | H5 | 2.5105 | 3.8984 | 1.0942 | 4.7961 | 4.0847 | 4.0847 | 1.7864 | 1.7864 | H6 | 2.5488 | 1.0940 | 3.0674 | 1.7864 | 4.0847 | 1.7992 | 3.3395 | 2.8133 | H7 | 2.5488 | 1.0940 | 3.0674 | 1.7864 | 4.0847 | 1.7992 | 2.8133 | 3.3395 | H8 | 2.5488 | 3.0674 | 1.0940 | 4.0847 | 1.7864 | 3.3395 | 2.8133 | 1.7992 | H9 | 2.5488 | 3.0674 | 1.0940 | 4.0847 | 1.7864 | 2.8133 | 3.3395 | 1.7992 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.258 | Se1 | C2 | H6 | 110.001 | |
| Se1 | C2 | H7 | 110.001 | Se1 | C3 | H5 | 107.258 | |
| Se1 | C3 | H8 | 110.001 | Se1 | C3 | H9 | 110.001 | |
| C2 | Se1 | C3 | 96.385 | H4 | C2 | H6 | 109.445 | |
| H4 | C2 | H7 | 109.445 | H5 | C3 | H8 | 109.445 | |
| H5 | C3 | H9 | 109.445 | H6 | C2 | H7 | 110.624 | |
| H8 | C3 | H9 | 110.624 |