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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -2698.105551 |
| Energy at 298.15K | -2698.107485 |
| HF Energy | -2697.601049 |
| Nuclear repulsion energy | 436.556640 |
| 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 | 3757 | 3523 | 56.87 | |||
| 2 | A | 1069 | 1002 | 56.51 | |||
| 3 | A | 820 | 769 | 48.54 | |||
| 4 | A | 673 | 631 | 67.62 | |||
| 5 | A | 343 | 321 | 140.59 | |||
| 6 | A | 289 | 271 | 24.46 | |||
| 7 | A | 241 | 226 | 0.93 | |||
| 8 | A | 159 | 149 | 124.79 | |||
| 9 | B | 3752 | 3519 | 259.12 | |||
| 10 | B | 1097 | 1029 | 83.07 | |||
| 11 | B | 881 | 827 | 20.88 | |||
| 12 | B | 691 | 648 | 152.19 | |||
| 13 | B | 308 | 289 | 49.78 | |||
| 14 | B | 301 | 282 | 128.11 | |||
| 15 | B | 200 | 187 | 105.55 |
| A | B | C |
|---|---|---|
| 0.13089 | 0.12289 | 0.12150 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.131 |
| O2 | 0.000 | 1.487 | 0.910 |
| O3 | 0.000 | -1.487 | 0.910 |
| O4 | 1.355 | -0.003 | -1.040 |
| O5 | -1.355 | 0.003 | -1.040 |
| H6 | 1.736 | -0.889 | -1.184 |
| H7 | -1.736 | 0.889 | -1.184 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.6786 | 1.6786 | 1.7914 | 1.7914 | 2.3522 | 2.3522 | O2 | 1.6786 | 2.9745 | 2.8037 | 2.8001 | 3.6115 | 2.7844 | O3 | 1.6786 | 2.9745 | 2.8001 | 2.8037 | 2.7844 | 3.6115 | O4 | 1.7914 | 2.8037 | 2.8001 | 2.7106 | 0.9748 | 3.2205 | O5 | 1.7914 | 2.8001 | 2.8037 | 2.7106 | 3.2205 | 0.9748 | H6 | 2.3522 | 3.6115 | 2.7844 | 0.9748 | 3.2205 | 3.9004 | H7 | 2.3522 | 2.7844 | 3.6115 | 3.2205 | 0.9748 | 3.9004 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 113.163 | Se1 | O5 | H7 | 113.163 | |
| O2 | Se1 | O3 | 124.749 | O2 | Se1 | O4 | 107.752 | |
| O2 | Se1 | O5 | 107.550 | O3 | Se1 | O4 | 107.550 | |
| O3 | Se1 | O5 | 107.752 | O4 | Se1 | O5 | 98.321 |