| |
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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2479.680013 |
| Energy at 298.15K | -2479.683984 |
| HF Energy | -2479.088369 |
| Nuclear repulsion energy | 185.582617 |
| 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 | 3173 | 3054 | ||||
| 2 | A1 | 3066 | 2951 | ||||
| 3 | A1 | 1493 | 1437 | ||||
| 4 | A1 | 1357 | 1306 | ||||
| 5 | A1 | 988 | 951 | ||||
| 6 | A1 | 590 | 568 | ||||
| 7 | A1 | 211 | 203 | ||||
| 8 | A2 | 3167 | 3048 | ||||
| 9 | A2 | 1464 | 1409 | ||||
| 10 | A2 | 902 | 869 | ||||
| 11 | A2 | 105 | 101 | ||||
| 12 | B1 | 3161 | 3043 | ||||
| 13 | B1 | 1474 | 1419 | ||||
| 14 | B1 | 939 | 903 | ||||
| 15 | B1 | 141 | 136 | ||||
| 16 | B2 | 3173 | 3054 | ||||
| 17 | B2 | 3069 | 2954 | ||||
| 18 | B2 | 1486 | 1430 | ||||
| 19 | B2 | 1332 | 1282 | ||||
| 20 | B2 | 868 | 835 | ||||
| 21 | B2 | 608 | 585 |
| A | B | C |
|---|---|---|
| 0.36902 | 0.22915 | 0.14946 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.481 |
| C2 | 0.000 | 1.456 | -0.833 |
| C3 | 0.000 | -1.456 | -0.833 |
| H4 | 0.000 | 2.392 | -0.275 |
| H5 | 0.000 | -2.392 | -0.275 |
| H6 | 0.895 | 1.402 | -1.452 |
| H7 | -0.895 | 1.402 | -1.452 |
| H8 | -0.895 | -1.402 | -1.452 |
| H9 | 0.895 | -1.402 | -1.452 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9609 | 1.9609 | 2.5087 | 2.5087 | 2.5502 | 2.5502 | 2.5502 | 2.5502 | C2 | 1.9609 | 2.9119 | 1.0899 | 3.8884 | 1.0899 | 1.0899 | 3.0584 | 3.0584 | C3 | 1.9609 | 2.9119 | 3.8884 | 1.0899 | 3.0584 | 3.0584 | 1.0899 | 1.0899 | H4 | 2.5087 | 1.0899 | 3.8884 | 4.7844 | 1.7797 | 1.7797 | 4.0725 | 4.0725 | H5 | 2.5087 | 3.8884 | 1.0899 | 4.7844 | 4.0725 | 4.0725 | 1.7797 | 1.7797 | H6 | 2.5502 | 1.0899 | 3.0584 | 1.7797 | 4.0725 | 1.7903 | 3.3271 | 2.8044 | H7 | 2.5502 | 1.0899 | 3.0584 | 1.7797 | 4.0725 | 1.7903 | 2.8044 | 3.3271 | H8 | 2.5502 | 3.0584 | 1.0899 | 4.0725 | 1.7797 | 3.3271 | 2.8044 | 1.7903 | H9 | 2.5502 | 3.0584 | 1.0899 | 4.0725 | 1.7797 | 2.8044 | 3.3271 | 1.7903 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.153 | Se1 | C2 | H6 | 110.127 | |
| Se1 | C2 | H7 | 110.127 | Se1 | C3 | H5 | 107.153 | |
| Se1 | C3 | H8 | 110.127 | Se1 | C3 | H9 | 110.127 | |
| C2 | Se1 | C3 | 95.889 | H4 | C2 | H6 | 109.469 | |
| H4 | C2 | H7 | 109.469 | H5 | C3 | H8 | 109.469 | |
| H5 | C3 | H9 | 109.469 | H6 | C2 | H7 | 110.432 | |
| H8 | C3 | H9 | 110.432 |