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 | -2401.556647 |
Energy at 298.15K | -2401.556054 |
HF Energy | -2400.967873 |
Nuclear repulsion energy | 24.989823 |
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 | 2515 | 2370 | 4.50 | |||
2 | A1 | 1068 | 1007 | 3.18 | |||
3 | B2 | 2522 | 2378 | 4.08 |
A | B | C |
---|---|---|
8.28616 | 7.73278 | 3.99995 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.057 |
H2 | 0.000 | 1.040 | -0.961 |
H3 | 0.000 | -1.040 | -0.961 |
Se1 | H2 | H3 | |
---|---|---|---|
Se1 | 1.4548 | 1.4548 | H2 | 1.4548 | 2.0800 | H3 | 1.4548 | 2.0800 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Se1 | H3 | 91.266 |