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 | -2550.209674 |
Energy at 298.15K | -2550.208755 |
HF Energy | -2549.499494 |
Nuclear repulsion energy | 194.067180 |
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 | 1047 | 978 | 18.62 | |||
2 | A1 | 380 | 355 | 35.89 | |||
3 | B2 | 1093 | 1021 | 135.98 |
A | B | C |
---|---|---|
0.98071 | 0.29808 | 0.22860 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.278 |
O2 | 0.000 | 1.330 | -0.590 |
O3 | 0.000 | -1.330 | -0.590 |
Se1 | O2 | O3 | |
---|---|---|---|
Se1 | 1.5875 | 1.5875 | O2 | 1.5875 | 2.6592 | O3 | 1.5875 | 2.6592 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Se1 | O3 | 113.760 |