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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 | -2701.262971 |
| Energy at 298.15K | -2701.265490 |
| HF Energy | -2700.322335 |
| Nuclear repulsion energy | 455.371221 |
| 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 | 3883 | 3708 | 39.80 | |||
| 2 | A | 1139 | 1087 | 75.45 | |||
| 3 | A | 992 | 947 | 63.40 | |||
| 4 | A | 700 | 669 | 75.38 | |||
| 5 | A | 379 | 362 | 106.08 | |||
| 6 | A | 342 | 326 | 4.89 | |||
| 7 | A | 275 | 263 | 0.40 | |||
| 8 | A | 193 | 184 | 84.32 | |||
| 9 | B | 3879 | 3705 | 217.23 | |||
| 10 | B | 1176 | 1123 | 109.73 | |||
| 11 | B | 1071 | 1023 | 99.47 | |||
| 12 | B | 709 | 677 | 152.79 | |||
| 13 | B | 380 | 363 | 98.17 | |||
| 14 | B | 350 | 335 | 39.34 | |||
| 15 | B | 280 | 267 | 43.88 |
| A | B | C |
|---|---|---|
| 0.14149 | 0.13500 | 0.13134 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.135 |
| O2 | 0.000 | 1.417 | 0.842 |
| O3 | 0.000 | -1.417 | 0.842 |
| O4 | 1.339 | 0.014 | -0.987 |
| O5 | -1.339 | -0.014 | -0.987 |
| H6 | 1.588 | -0.906 | -1.134 |
| H7 | -1.588 | 0.906 | -1.134 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.5837 | 1.5837 | 1.7474 | 1.7474 | 2.2251 | 2.2251 | O2 | 1.5837 | 2.8336 | 2.6666 | 2.6812 | 3.4383 | 2.5862 | O3 | 1.5837 | 2.8336 | 2.6812 | 2.6666 | 2.5862 | 3.4383 | O4 | 1.7474 | 2.6666 | 2.6812 | 2.6791 | 0.9638 | 3.0635 | O5 | 1.7474 | 2.6812 | 2.6666 | 2.6791 | 3.0635 | 0.9638 | H6 | 2.2251 | 3.4383 | 2.5862 | 0.9638 | 3.0635 | 3.6557 | H7 | 2.2251 | 2.5862 | 3.4383 | 3.0635 | 0.9638 | 3.6557 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 106.717 | Se1 | O5 | H7 | 106.717 | |
| O2 | Se1 | O3 | 126.918 | O2 | Se1 | O4 | 106.251 | |
| O2 | Se1 | O5 | 107.099 | O3 | Se1 | O4 | 107.099 | |
| O3 | Se1 | O5 | 106.251 | O4 | Se1 | O5 | 100.096 |