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 | -2401.118869 |
Energy at 298.15K | -2401.118280 |
HF Energy | -2400.960377 |
Nuclear repulsion energy | 24.833568 |
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 | 2463 | 2350 | 14.21 | |||
2 | A1 | 1098 | 1047 | 5.87 | |||
3 | B2 | 2475 | 2362 | 17.55 |
A | B | C |
---|---|---|
8.24626 | 7.58170 | 3.95001 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.057 |
H2 | 0.000 | 1.050 | -0.963 |
H3 | 0.000 | -1.050 | -0.963 |
Se1 | H2 | H3 | |
---|---|---|---|
Se1 | 1.4639 | 1.4639 | H2 | 1.4639 | 2.1006 | H3 | 1.4639 | 2.1006 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Se1 | H3 | 91.693 |