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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 | -2701.235462 |
| Energy at 298.15K | -2701.238002 |
| HF Energy | -2700.308300 |
| Nuclear repulsion energy | 455.575002 |
| 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 | 3830 | 3658 | 40.98 | |||
| 2 | A | 1144 | 1092 | 85.98 | |||
| 3 | A | 993 | 948 | 66.90 | |||
| 4 | A | 704 | 673 | 79.00 | |||
| 5 | A | 384 | 367 | 127.87 | |||
| 6 | A | 347 | 331 | 2.57 | |||
| 7 | A | 275 | 263 | 0.20 | |||
| 8 | A | 196 | 187 | 95.23 | |||
| 9 | B | 3827 | 3655 | 174.53 | |||
| 10 | B | 1182 | 1129 | 139.39 | |||
| 11 | B | 1072 | 1024 | 95.80 | |||
| 12 | B | 713 | 681 | 159.47 | |||
| 13 | B | 383 | 366 | 111.49 | |||
| 14 | B | 350 | 334 | 43.67 | |||
| 15 | B | 291 | 278 | 46.09 |
| A | B | C |
|---|---|---|
| 0.14177 | 0.13528 | 0.13125 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.134 |
| O2 | 0.000 | 1.417 | 0.841 |
| O3 | 0.000 | -1.417 | 0.841 |
| O4 | 1.339 | 0.014 | -0.982 |
| O5 | -1.339 | -0.014 | -0.982 |
| H6 | 1.610 | -0.895 | -1.157 |
| H7 | -1.610 | 0.895 | -1.157 |
| Se1 | O2 | O3 | O4 | O5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| Se1 | 1.5837 | 1.5837 | 1.7435 | 1.7435 | 2.2499 | 2.2499 | O2 | 1.5837 | 2.8346 | 2.6622 | 2.6767 | 3.4544 | 2.6185 | O3 | 1.5837 | 2.8346 | 2.6767 | 2.6622 | 2.6185 | 3.4544 | O4 | 1.7435 | 2.6622 | 2.6767 | 2.6777 | 0.9647 | 3.0830 | O5 | 1.7435 | 2.6767 | 2.6622 | 2.6777 | 3.0830 | 0.9647 | H6 | 2.2499 | 3.4544 | 2.6185 | 0.9647 | 3.0830 | 3.6851 | H7 | 2.2499 | 2.6185 | 3.4544 | 3.0830 | 0.9647 | 3.6851 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | O4 | H6 | 108.937 | Se1 | O5 | H7 | 108.937 | |
| O2 | Se1 | O3 | 126.997 | O2 | Se1 | O4 | 106.190 | |
| O2 | Se1 | O5 | 107.028 | O3 | Se1 | O4 | 107.028 | |
| O3 | Se1 | O5 | 106.190 | O4 | Se1 | O5 | 100.332 |