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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 | -23.761399 |
| Energy at 298.15K | -23.765289 |
| HF Energy | -23.550101 |
| Nuclear repulsion energy | 40.981150 |
| 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 | 3172 | 3065 | 31.38 | |||
| 2 | A1 | 3044 | 2941 | 43.89 | |||
| 3 | A1 | 1491 | 1441 | 1.42 | |||
| 4 | A1 | 1389 | 1342 | 4.38 | |||
| 5 | A1 | 1003 | 969 | 31.86 | |||
| 6 | A1 | 558 | 539 | 0.03 | |||
| 7 | A1 | 202 | 195 | 0.00 | |||
| 8 | A2 | 3172 | 3065 | 0.00 | |||
| 9 | A2 | 1464 | 1414 | 0.00 | |||
| 10 | A2 | 920 | 889 | 0.00 | |||
| 11 | A2 | 102 | 99 | 0.00 | |||
| 12 | B1 | 3168 | 3061 | 69.12 | |||
| 13 | B1 | 1470 | 1421 | 20.83 | |||
| 14 | B1 | 952 | 920 | 23.53 | |||
| 15 | B1 | 128 | 124 | 0.26 | |||
| 16 | B2 | 3172 | 3065 | 16.40 | |||
| 17 | B2 | 3047 | 2944 | 56.79 | |||
| 18 | B2 | 1482 | 1432 | 14.78 | |||
| 19 | B2 | 1364 | 1318 | 5.14 | |||
| 20 | B2 | 878 | 848 | 0.13 | |||
| 21 | B2 | 582 | 563 | 0.91 |
| A | B | C |
|---|---|---|
| 0.35099 | 0.21629 | 0.14131 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.493 |
| C2 | 0.000 | 1.500 | -0.856 |
| C3 | 0.000 | -1.500 | -0.856 |
| H4 | 0.000 | 2.448 | -0.281 |
| H5 | 0.000 | -2.448 | -0.281 |
| H6 | 0.910 | 1.452 | -1.486 |
| H7 | -0.910 | 1.452 | -1.486 |
| H8 | -0.910 | -1.452 | -1.486 |
| H9 | 0.910 | -1.452 | -1.486 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 2.0175 | 2.0175 | 2.5674 | 2.5674 | 2.6182 | 2.6182 | 2.6182 | 2.6182 | C2 | 2.0175 | 3.0007 | 1.1084 | 3.9899 | 1.1082 | 1.1082 | 3.1532 | 3.1532 | C3 | 2.0175 | 3.0007 | 3.9899 | 1.1084 | 3.1532 | 3.1532 | 1.1082 | 1.1082 | H4 | 2.5674 | 1.1084 | 3.9899 | 4.8959 | 1.8092 | 1.8092 | 4.1823 | 4.1823 | H5 | 2.5674 | 3.9899 | 1.1084 | 4.8959 | 4.1823 | 4.1823 | 1.8092 | 1.8092 | H6 | 2.6182 | 1.1082 | 3.1532 | 1.8092 | 4.1823 | 1.8199 | 3.4273 | 2.9042 | H7 | 2.6182 | 1.1082 | 3.1532 | 1.8092 | 4.1823 | 1.8199 | 2.9042 | 3.4273 | H8 | 2.6182 | 3.1532 | 1.1082 | 4.1823 | 1.8092 | 3.4273 | 2.9042 | 1.8199 | H9 | 2.6182 | 3.1532 | 1.1082 | 4.1823 | 1.8092 | 2.9042 | 3.4273 | 1.8199 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 106.800 | Se1 | C2 | H6 | 110.371 | |
| Se1 | C2 | H7 | 110.371 | Se1 | C3 | H5 | 106.800 | |
| Se1 | C3 | H8 | 110.371 | Se1 | C3 | H9 | 110.371 | |
| C2 | Se1 | C3 | 96.090 | H4 | C2 | H6 | 109.415 | |
| H4 | C2 | H7 | 109.415 | H5 | C3 | H8 | 109.415 | |
| H5 | C3 | H9 | 109.415 | H6 | C2 | H7 | 110.393 | |
| H8 | C3 | H9 | 110.393 |