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 | -2547.158260 |
Energy at 298.15K | -2547.157244 |
HF Energy | -2546.832360 |
Nuclear repulsion energy | 183.641416 |
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 | 887 | 832 | 1.22 | |||
2 | A1 | 344 | 322 | 36.64 | |||
3 | B2 | 964 | 904 | 30.47 |
A | B | C |
---|---|---|
0.84558 | 0.27095 | 0.20520 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.299 |
O2 | 0.000 | 1.395 | -0.635 |
O3 | 0.000 | -1.395 | -0.635 |
Se1 | O2 | O3 | |
---|---|---|---|
Se1 | 1.6786 | 1.6786 | O2 | 1.6786 | 2.7892 | O3 | 1.6786 | 2.7892 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Se1 | O3 | 112.368 |