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 | -2400.090626 |
Energy at 298.15K | -2400.090042 |
HF Energy | -2400.038748 |
Nuclear repulsion energy | 25.002397 |
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 | 2519 | 2519 | 11.62 | |||
2 | A1 | 1146 | 1146 | 4.75 | |||
3 | B2 | 2535 | 2535 | 15.50 |
A | B | C |
---|---|---|
8.29938 | 7.73630 | 4.00398 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.056 |
H2 | 0.000 | 1.040 | -0.960 |
H3 | 0.000 | -1.040 | -0.960 |
Se1 | H2 | H3 | |
---|---|---|---|
Se1 | 1.4540 | 1.4540 | H2 | 1.4540 | 2.0795 | H3 | 1.4540 | 2.0795 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Se1 | H3 | 91.299 |