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 | -2400.077113 |
Energy at 298.15K | -2400.076527 |
HF Energy | -2400.029000 |
Nuclear repulsion energy | 24.532855 |
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 | 2439 | 2313 | 12.78 | |||
2 | A1 | 1129 | 1070 | 3.61 | |||
3 | B2 | 2458 | 2331 | 17.46 |
A | B | C |
---|---|---|
7.93182 | 7.50050 | 3.85507 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.058 |
H2 | 0.000 | 1.057 | -0.985 |
H3 | 0.000 | -1.057 | -0.985 |
Se1 | H2 | H3 | |
---|---|---|---|
Se1 | 1.4853 | 1.4853 | H2 | 1.4853 | 2.1149 | H3 | 1.4853 | 2.1149 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Se1 | H3 | 90.787 |