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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2479.491092 |
| Energy at 298.15K | -2479.495160 |
| HF Energy | -2479.031827 |
| Nuclear repulsion energy | 185.108113 |
| 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 | 3138 | 3021 | ||||
| 2 | A1 | 3037 | 2923 | ||||
| 3 | A1 | 1505 | 1449 | ||||
| 4 | A1 | 1362 | 1311 | ||||
| 5 | A1 | 995 | 958 | ||||
| 6 | A1 | 589 | 567 | ||||
| 7 | A1 | 214 | 206 | ||||
| 8 | A2 | 3135 | 3017 | ||||
| 9 | A2 | 1487 | 1431 | ||||
| 10 | A2 | 916 | 881 | ||||
| 11 | A2 | 149 | 144 | ||||
| 12 | B1 | 3129 | 3012 | ||||
| 13 | B1 | 1497 | 1441 | ||||
| 14 | B1 | 946 | 911 | ||||
| 15 | B1 | 154 | 148 | ||||
| 16 | B2 | 3139 | 3021 | ||||
| 17 | B2 | 3040 | 2926 | ||||
| 18 | B2 | 1498 | 1442 | ||||
| 19 | B2 | 1339 | 1289 | ||||
| 20 | B2 | 877 | 845 | ||||
| 21 | B2 | 607 | 584 |
| A | B | C |
|---|---|---|
| 0.36714 | 0.22807 | 0.14874 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.482 |
| C2 | 0.000 | 1.459 | -0.834 |
| C3 | 0.000 | -1.459 | -0.834 |
| H4 | 0.000 | 2.401 | -0.278 |
| H5 | 0.000 | -2.401 | -0.278 |
| H6 | 0.898 | 1.406 | -1.457 |
| H7 | -0.898 | 1.406 | -1.457 |
| H8 | -0.898 | -1.406 | -1.457 |
| H9 | 0.898 | -1.406 | -1.457 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9648 | 1.9648 | 2.5190 | 2.5190 | 2.5583 | 2.5583 | 2.5583 | 2.5583 | C2 | 1.9648 | 2.9175 | 1.0943 | 3.9001 | 1.0942 | 1.0942 | 3.0662 | 3.0662 | C3 | 1.9648 | 2.9175 | 3.9001 | 1.0943 | 3.0662 | 3.0662 | 1.0942 | 1.0942 | H4 | 2.5190 | 1.0943 | 3.9001 | 4.8030 | 1.7853 | 1.7853 | 4.0858 | 4.0858 | H5 | 2.5190 | 3.9001 | 1.0943 | 4.8030 | 4.0858 | 4.0858 | 1.7853 | 1.7853 | H6 | 2.5583 | 1.0942 | 3.0662 | 1.7853 | 4.0858 | 1.7954 | 3.3363 | 2.8121 | H7 | 2.5583 | 1.0942 | 3.0662 | 1.7853 | 4.0858 | 1.7954 | 2.8121 | 3.3363 | H8 | 2.5583 | 3.0662 | 1.0942 | 4.0858 | 1.7853 | 3.3363 | 2.8121 | 1.7954 | H9 | 2.5583 | 3.0662 | 1.0942 | 4.0858 | 1.7853 | 2.8121 | 3.3363 | 1.7954 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.419 | Se1 | C2 | H6 | 110.236 | |
| Se1 | C2 | H7 | 110.236 | Se1 | C3 | H5 | 107.419 | |
| Se1 | C3 | H8 | 110.236 | Se1 | C3 | H9 | 110.236 | |
| C2 | Se1 | C3 | 95.882 | H4 | C2 | H6 | 109.322 | |
| H4 | C2 | H7 | 109.322 | H5 | C3 | H8 | 109.322 | |
| H5 | C3 | H9 | 109.322 | H6 | C2 | H7 | 110.249 | |
| H8 | C3 | H9 | 110.249 |