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 | -2401.134786 |
Energy at 298.15K | -2401.134196 |
HF Energy | -2400.971157 |
Nuclear repulsion energy | 24.774723 |
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 | 2494 | 2386 | 18.18 | |||
2 | A1 | 1089 | 1042 | 5.18 | |||
3 | B2 | 2509 | 2401 | 24.51 |
A | B | C |
---|---|---|
8.18159 | 7.56773 | 3.93135 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.057 |
H2 | 0.000 | 1.051 | -0.967 |
H3 | 0.000 | -1.051 | -0.967 |
Se1 | H2 | H3 | |
---|---|---|---|
Se1 | 1.4674 | 1.4674 | H2 | 1.4674 | 2.1025 | H3 | 1.4674 | 2.1025 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Se1 | H3 | 91.521 |