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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 | -2479.870608 |
| Energy at 298.15K | -2479.874696 |
| HF Energy | -2479.140960 |
| Nuclear repulsion energy | 187.423511 |
| 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 | 3155 | 3038 | ||||
| 2 | A1 | 3069 | 2955 | ||||
| 3 | A1 | 1493 | 1438 | ||||
| 4 | A1 | 1331 | 1282 | ||||
| 5 | A1 | 974 | 938 | ||||
| 6 | A1 | 613 | 590 | ||||
| 7 | A1 | 211 | 204 | ||||
| 8 | A2 | 3152 | 3035 | ||||
| 9 | A2 | 1474 | 1419 | ||||
| 10 | A2 | 893 | 860 | ||||
| 11 | A2 | 154 | 149 | ||||
| 12 | B1 | 3145 | 3029 | ||||
| 13 | B1 | 1483 | 1428 | ||||
| 14 | B1 | 926 | 892 | ||||
| 15 | B1 | 152 | 146 | ||||
| 16 | B2 | 3156 | 3039 | ||||
| 17 | B2 | 3074 | 2960 | ||||
| 18 | B2 | 1486 | 1431 | ||||
| 19 | B2 | 1307 | 1259 | ||||
| 20 | B2 | 852 | 820 | ||||
| 21 | B2 | 631 | 607 |
| A | B | C |
|---|---|---|
| 0.37599 | 0.23421 | 0.15268 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.476 |
| C2 | 0.000 | 1.439 | -0.824 |
| C3 | 0.000 | -1.439 | -0.824 |
| H4 | 0.000 | 2.374 | -0.273 |
| H5 | 0.000 | -2.374 | -0.273 |
| H6 | 0.891 | 1.386 | -1.441 |
| H7 | -0.891 | 1.386 | -1.441 |
| H8 | -0.891 | -1.386 | -1.441 |
| H9 | 0.891 | -1.386 | -1.441 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9390 | 1.9390 | 2.4893 | 2.4893 | 2.5277 | 2.5277 | 2.5277 | 2.5277 | C2 | 1.9390 | 2.8774 | 1.0854 | 3.8522 | 1.0853 | 1.0853 | 3.0251 | 3.0251 | C3 | 1.9390 | 2.8774 | 3.8522 | 1.0854 | 3.0251 | 3.0251 | 1.0853 | 1.0853 | H4 | 2.4893 | 1.0854 | 3.8522 | 4.7479 | 1.7707 | 1.7707 | 4.0363 | 4.0363 | H5 | 2.4893 | 3.8522 | 1.0854 | 4.7479 | 4.0363 | 4.0363 | 1.7707 | 1.7707 | H6 | 2.5277 | 1.0853 | 3.0251 | 1.7707 | 4.0363 | 1.7824 | 3.2948 | 2.7710 | H7 | 2.5277 | 1.0853 | 3.0251 | 1.7707 | 4.0363 | 1.7824 | 2.7710 | 3.2948 | H8 | 2.5277 | 3.0251 | 1.0853 | 4.0363 | 1.7707 | 3.2948 | 2.7710 | 1.7824 | H9 | 2.5277 | 3.0251 | 1.0853 | 4.0363 | 1.7707 | 2.7710 | 3.2948 | 1.7824 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.401 | Se1 | C2 | H6 | 110.173 | |
| Se1 | C2 | H7 | 110.173 | Se1 | C3 | H5 | 107.401 | |
| Se1 | C3 | H8 | 110.173 | Se1 | C3 | H9 | 110.173 | |
| C2 | Se1 | C3 | 95.802 | H4 | C2 | H6 | 109.320 | |
| H4 | C2 | H7 | 109.320 | H5 | C3 | H8 | 109.320 | |
| H5 | C3 | H9 | 109.320 | H6 | C2 | H7 | 110.395 | |
| H8 | C3 | H9 | 110.395 |