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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -2698.994293 |
| Energy at 298.15K | -2698.996628 |
| HF Energy | -2698.090684 |
| Nuclear repulsion energy | 449.546266 |
| 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 | 3764 | 3541 | 51.01 | |||
| 2 | A | 1085 | 1021 | 79.43 | |||
| 3 | A | 1015 | 955 | 61.96 | |||
| 4 | A | 670 | 630 | 96.31 | |||
| 5 | A | 358 | 337 | 75.13 | |||
| 6 | A | 331 | 312 | 10.39 | |||
| 7 | A | 263 | 247 | 0.00 | |||
| 8 | A | 167 | 157 | 92.47 | |||
| 9 | B | 3761 | 3537 | 221.05 | |||
| 10 | B | 1137 | 1069 | 164.17 | |||
| 11 | B | 1073 | 1009 | 94.22 | |||
| 12 | B | 675 | 635 | 172.16 | |||
| 13 | B | 363 | 342 | 64.13 | |||
| 14 | B | 329 | 310 | 51.13 | |||
| 15 | B | 280 | 263 | 48.71 |
| A | B | C |
|---|---|---|
| 0.13743 | 0.13217 | 0.12788 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.137 |
| O2 | 0.000 | 1.436 | 0.853 |
| O3 | 0.000 | -1.436 | 0.853 |
| O4 | 1.358 | 0.028 | -0.997 |
| O5 | -1.358 | -0.028 | -0.997 |
| H6 | 1.601 | -0.902 | -1.166 |
| H7 | -1.601 | 0.902 | -1.166 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.6050 | 1.6050 | 1.7692 | 1.7692 | 2.2529 | 2.2529 | O2 | 1.6050 | 2.8728 | 2.6924 | 2.7223 | 3.4799 | 2.6315 | O3 | 1.6050 | 2.8728 | 2.7223 | 2.6924 | 2.6315 | 3.4799 | O4 | 1.7692 | 2.6924 | 2.7223 | 2.7163 | 0.9765 | 3.0902 | O5 | 1.7692 | 2.7223 | 2.6924 | 2.7163 | 3.0902 | 0.9765 | H6 | 2.2529 | 3.4799 | 2.6315 | 0.9765 | 3.0902 | 3.6761 | H7 | 2.2529 | 2.6315 | 3.4799 | 3.0902 | 0.9765 | 3.6761 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 106.679 | Se1 | O5 | H7 | 106.679 | |
| O2 | Se1 | O3 | 127.006 | O2 | Se1 | O4 | 105.766 | |
| O2 | Se1 | O5 | 107.466 | O3 | Se1 | O4 | 107.466 | |
| O3 | Se1 | O5 | 105.766 | O4 | Se1 | O5 | 100.288 |