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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2479.577625 |
| Energy at 298.15K | -2479.581649 |
| HF Energy | -2479.042452 |
| Nuclear repulsion energy | 185.168136 |
| 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 | 3153 | 3075 | ||||
| 2 | A1 | 3037 | 2962 | ||||
| 3 | A1 | 1458 | 1421 | ||||
| 4 | A1 | 1314 | 1281 | ||||
| 5 | A1 | 968 | 944 | ||||
| 6 | A1 | 597 | 582 | ||||
| 7 | A1 | 206 | 201 | ||||
| 8 | A2 | 3143 | 3065 | ||||
| 9 | A2 | 1439 | 1403 | ||||
| 10 | A2 | 885 | 863 | ||||
| 11 | A2 | 139 | 136 | ||||
| 12 | B1 | 3137 | 3059 | ||||
| 13 | B1 | 1450 | 1414 | ||||
| 14 | B1 | 917 | 894 | ||||
| 15 | B1 | 150 | 146 | ||||
| 16 | B2 | 3154 | 3075 | ||||
| 17 | B2 | 3041 | 2966 | ||||
| 18 | B2 | 1451 | 1415 | ||||
| 19 | B2 | 1291 | 1259 | ||||
| 20 | B2 | 852 | 831 | ||||
| 21 | B2 | 615 | 600 |
| A | B | C |
|---|---|---|
| 0.36444 | 0.22994 | 0.14923 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.484 |
| C2 | 0.000 | 1.451 | -0.836 |
| C3 | 0.000 | -1.451 | -0.836 |
| H4 | 0.000 | 2.404 | -0.284 |
| H5 | 0.000 | -2.404 | -0.284 |
| H6 | 0.905 | 1.392 | -1.462 |
| H7 | -0.905 | 1.392 | -1.462 |
| H8 | -0.905 | -1.392 | -1.462 |
| H9 | 0.905 | -1.392 | -1.462 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9621 | 1.9621 | 2.5242 | 2.5242 | 2.5581 | 2.5581 | 2.5581 | 2.5581 | C2 | 1.9621 | 2.9025 | 1.1016 | 3.8951 | 1.1019 | 1.1019 | 3.0485 | 3.0485 | C3 | 1.9621 | 2.9025 | 3.8951 | 1.1016 | 3.0485 | 3.0485 | 1.1019 | 1.1019 | H4 | 2.5242 | 1.1016 | 3.8951 | 4.8089 | 1.7978 | 1.7978 | 4.0765 | 4.0765 | H5 | 2.5242 | 3.8951 | 1.1016 | 4.8089 | 4.0765 | 4.0765 | 1.7978 | 1.7978 | H6 | 2.5581 | 1.1019 | 3.0485 | 1.7978 | 4.0765 | 1.8100 | 3.3203 | 2.7836 | H7 | 2.5581 | 1.1019 | 3.0485 | 1.7978 | 4.0765 | 1.8100 | 2.7836 | 3.3203 | H8 | 2.5581 | 3.0485 | 1.1019 | 4.0765 | 1.7978 | 3.3203 | 2.7836 | 1.8100 | H9 | 2.5581 | 3.0485 | 1.1019 | 4.0765 | 1.7978 | 2.7836 | 3.3203 | 1.8100 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.618 | Se1 | C2 | H6 | 110.015 | |
| Se1 | C2 | H7 | 110.015 | Se1 | C3 | H5 | 107.618 | |
| Se1 | C3 | H8 | 110.015 | Se1 | C3 | H9 | 110.015 | |
| C2 | Se1 | C3 | 95.404 | H4 | C2 | H6 | 109.352 | |
| H4 | C2 | H7 | 109.352 | H5 | C3 | H8 | 109.352 | |
| H5 | C3 | H9 | 109.352 | H6 | C2 | H7 | 110.437 | |
| H8 | C3 | H9 | 110.437 |