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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 | -2477.228722 |
| Energy at 298.15K | -2477.232787 |
| HF Energy | -2476.799235 |
| Nuclear repulsion energy | 185.168476 |
| 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 | 3178 | 3058 | ||||
| 2 | A1 | 3073 | 2957 | ||||
| 3 | A1 | 1529 | 1471 | ||||
| 4 | A1 | 1375 | 1323 | ||||
| 5 | A1 | 1008 | 970 | ||||
| 6 | A1 | 580 | 558 | ||||
| 7 | A1 | 219 | 211 | ||||
| 8 | A2 | 3176 | 3056 | ||||
| 9 | A2 | 1510 | 1453 | ||||
| 10 | A2 | 911 | 876 | ||||
| 11 | A2 | 155 | 149 | ||||
| 12 | B1 | 3171 | 3051 | ||||
| 13 | B1 | 1522 | 1465 | ||||
| 14 | B1 | 948 | 912 | ||||
| 15 | B1 | 154 | 148 | ||||
| 16 | B2 | 3178 | 3058 | ||||
| 17 | B2 | 3076 | 2960 | ||||
| 18 | B2 | 1523 | 1465 | ||||
| 19 | B2 | 1349 | 1298 | ||||
| 20 | B2 | 887 | 853 | ||||
| 21 | B2 | 599 | 577 |
| A | B | C |
|---|---|---|
| 0.37018 | 0.22695 | 0.14880 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.480 |
| C2 | 0.000 | 1.463 | -0.831 |
| C3 | 0.000 | -1.463 | -0.831 |
| H4 | 0.000 | 2.402 | -0.268 |
| H5 | 0.000 | -2.402 | -0.268 |
| H6 | 0.900 | 1.409 | -1.451 |
| H7 | -0.900 | 1.409 | -1.451 |
| H8 | -0.900 | -1.409 | -1.451 |
| H9 | 0.900 | -1.409 | -1.451 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9643 | 1.9643 | 2.5159 | 2.5159 | 2.5537 | 2.5537 | 2.5537 | 2.5537 | C2 | 1.9643 | 2.9265 | 1.0945 | 3.9061 | 1.0943 | 1.0943 | 3.0727 | 3.0727 | C3 | 1.9643 | 2.9265 | 3.9061 | 1.0945 | 3.0727 | 3.0727 | 1.0943 | 1.0943 | H4 | 2.5159 | 1.0945 | 3.9061 | 4.8043 | 1.7877 | 1.7877 | 4.0902 | 4.0902 | H5 | 2.5159 | 3.9061 | 1.0945 | 4.8043 | 4.0902 | 4.0902 | 1.7877 | 1.7877 | H6 | 2.5537 | 1.0943 | 3.0727 | 1.7877 | 4.0902 | 1.7999 | 3.3430 | 2.8170 | H7 | 2.5537 | 1.0943 | 3.0727 | 1.7877 | 4.0902 | 1.7999 | 2.8170 | 3.3430 | H8 | 2.5537 | 3.0727 | 1.0943 | 4.0902 | 1.7877 | 3.3430 | 2.8170 | 1.7999 | H9 | 2.5537 | 3.0727 | 1.0943 | 4.0902 | 1.7877 | 2.8170 | 3.3430 | 1.7999 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.226 | Se1 | C2 | H6 | 109.927 | |
| Se1 | C2 | H7 | 109.927 | Se1 | C3 | H5 | 107.226 | |
| Se1 | C3 | H8 | 109.927 | Se1 | C3 | H9 | 109.927 | |
| C2 | Se1 | C3 | 96.306 | H4 | C2 | H6 | 109.522 | |
| H4 | C2 | H7 | 109.522 | H5 | C3 | H8 | 109.522 | |
| H5 | C3 | H9 | 109.522 | H6 | C2 | H7 | 110.651 | |
| H8 | C3 | H9 | 110.651 |