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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -4801.441312 |
Energy at 298.15K | |
HF Energy | -4800.950455 |
Nuclear repulsion energy | 298.514107 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 2437 | 2376 | ||||
2 | A | 726 | 708 | ||||
3 | A | 368 | 358 | ||||
4 | A | 292 | 284 | ||||
5 | B | 2443 | 2381 | ||||
6 | B | 743 | 724 |
A | B | C |
---|---|---|
4.00526 | 0.07504 | 0.07504 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 1.170 | -0.029 |
Se2 | 0.000 | -1.170 | -0.029 |
H3 | 1.029 | 1.326 | 1.000 |
H4 | -1.029 | -1.326 | 1.000 |
Se1 | Se2 | H3 | H4 | |
---|---|---|---|---|
Se1 | 2.3409 | 1.4637 | 2.8896 | Se2 | 2.3409 | 2.8896 | 1.4637 | H3 | 1.4637 | 2.8896 | 3.3564 | H4 | 2.8896 | 1.4637 | 3.3564 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | Se2 | H4 | 96.094 | Se2 | Se1 | H3 | 96.094 |