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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -2513.015599 |
Energy at 298.15K | |
HF Energy | -2512.567339 |
Nuclear repulsion energy | 134.603140 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 2118 | 2019 | 836.91 | |||
2 | Σ | 643 | 613 | 14.49 | |||
3 | Π | 474 | 452 | 2.80 | |||
3 | Π | 474 | 452 | 2.80 |
B |
---|
0.13279 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.032 |
O2 | 0.000 | 0.000 | -2.182 |
Se3 | 0.000 | 0.000 | 0.695 |
C1 | O2 | Se3 | |
---|---|---|---|
C1 | 1.1504 | 1.7272 | O2 | 1.1504 | 2.8775 | Se3 | 1.7272 | 2.8775 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | C1 | Se3 | 180.000 |