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 | -2398.893464 |
Energy at 298.15K | -2398.892874 |
HF Energy | -2398.725711 |
Nuclear repulsion energy | 24.364242 |
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 | 2387 | 2317 | ||||
2 | A1 | 1107 | 1074 | ||||
3 | B2 | 2407 | 2336 |
A | B | C |
---|---|---|
7.83084 | 7.39089 | 3.80225 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.058 |
H2 | 0.000 | 1.064 | -0.988 |
H3 | 0.000 | -1.064 | -0.988 |
Se1 | H2 | H3 | |
---|---|---|---|
Se1 | 1.4922 | 1.4922 | H2 | 1.4922 | 2.1275 | H3 | 1.4922 | 2.1275 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Se1 | H3 | 90.943 |