| |
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 | -2467.551805 |
| Energy at 298.15K | -2467.555897 |
| HF Energy | -2467.281821 |
| Nuclear repulsion energy | 183.050655 |
| 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 | 3186 | 3186 | 9.69 | |||
| 2 | A1 | 3099 | 3099 | 18.40 | |||
| 3 | A1 | 1572 | 1572 | 1.13 | |||
| 4 | A1 | 1433 | 1433 | 2.02 | |||
| 5 | A1 | 1029 | 1029 | 25.53 | |||
| 6 | A1 | 591 | 591 | 0.12 | |||
| 7 | A1 | 211 | 211 | 0.02 | |||
| 8 | A2 | 3186 | 3186 | 0.00 | |||
| 9 | A2 | 1550 | 1550 | 0.00 | |||
| 10 | A2 | 948 | 948 | 0.00 | |||
| 11 | A2 | 151 | 151 | 0.00 | |||
| 12 | B1 | 3183 | 3183 | 25.98 | |||
| 13 | B1 | 1558 | 1558 | 21.06 | |||
| 14 | B1 | 973 | 973 | 14.10 | |||
| 15 | B1 | 139 | 139 | 0.30 | |||
| 16 | B2 | 3186 | 3186 | 4.09 | |||
| 17 | B2 | 3102 | 3102 | 19.43 | |||
| 18 | B2 | 1564 | 1564 | 19.62 | |||
| 19 | B2 | 1411 | 1411 | 4.36 | |||
| 20 | B2 | 915 | 915 | 0.55 | |||
| 21 | B2 | 609 | 609 | 0.43 |
| A | B | C |
|---|---|---|
| 0.35859 | 0.22252 | 0.14494 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.489 |
| C2 | 0.000 | 1.479 | -0.846 |
| C3 | 0.000 | -1.479 | -0.846 |
| H4 | 0.000 | 2.419 | -0.289 |
| H5 | 0.000 | -2.419 | -0.289 |
| H6 | 0.895 | 1.428 | -1.469 |
| H7 | -0.895 | 1.428 | -1.469 |
| H8 | -0.895 | -1.428 | -1.469 |
| H9 | 0.895 | -1.428 | -1.469 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9925 | 1.9925 | 2.5408 | 2.5408 | 2.5833 | 2.5833 | 2.5833 | 2.5833 | C2 | 1.9925 | 2.9585 | 1.0926 | 3.9378 | 1.0920 | 1.0920 | 3.1048 | 3.1048 | C3 | 1.9925 | 2.9585 | 3.9378 | 1.0926 | 3.1048 | 3.1048 | 1.0920 | 1.0920 | H4 | 2.5408 | 1.0926 | 3.9378 | 4.8378 | 1.7826 | 1.7826 | 4.1221 | 4.1221 | H5 | 2.5408 | 3.9378 | 1.0926 | 4.8378 | 4.1221 | 4.1221 | 1.7826 | 1.7826 | H6 | 2.5833 | 1.0920 | 3.1048 | 1.7826 | 4.1221 | 1.7905 | 3.3703 | 2.8554 | H7 | 2.5833 | 1.0920 | 3.1048 | 1.7826 | 4.1221 | 1.7905 | 2.8554 | 3.3703 | H8 | 2.5833 | 3.1048 | 1.0920 | 4.1221 | 1.7826 | 3.3703 | 2.8554 | 1.7905 | H9 | 2.5833 | 3.1048 | 1.0920 | 4.1221 | 1.7826 | 2.8554 | 3.3703 | 1.7905 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.257 | Se1 | C2 | H6 | 110.319 | |
| Se1 | C2 | H7 | 110.319 | Se1 | C3 | H5 | 107.257 | |
| Se1 | C3 | H8 | 110.319 | Se1 | C3 | H9 | 110.319 | |
| C2 | Se1 | C3 | 95.872 | H4 | C2 | H6 | 109.374 | |
| H4 | C2 | H7 | 109.374 | H5 | C3 | H8 | 109.374 | |
| H5 | C3 | H9 | 109.374 | H6 | C2 | H7 | 110.142 | |
| H8 | C3 | H9 | 110.142 |