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 | -2500.874080 |
Energy at 298.15K | |
HF Energy | -2500.588204 |
Nuclear repulsion energy | 132.065210 |
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 | 1935 | 1846 | 420.56 | |||
2 | Σ | 649 | 619 | 5.71 | |||
3 | Π | 473 | 452 | 0.82 | |||
3 | Π | 473 | 452 | 0.82 |
B |
---|
0.12770 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.038 |
O2 | 0.000 | 0.000 | -2.232 |
Se3 | 0.000 | 0.000 | 0.708 |
C1 | O2 | Se3 | |
---|---|---|---|
C1 | 1.1941 | 1.7458 | O2 | 1.1941 | 2.9399 | Se3 | 1.7458 | 2.9399 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | C1 | Se3 | 180.000 |