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 | -2513.033828 |
Energy at 298.15K | |
HF Energy | -2512.571102 |
Nuclear repulsion energy | 133.957992 |
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 | 2064 | 1988 | 902.16 | |||
2 | Σ | 645 | 622 | 14.06 | |||
3 | Π | 476 | 459 | 0.72 | |||
3 | Π | 476 | 459 | 0.72 |
B |
---|
0.13149 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.033 |
O2 | 0.000 | 0.000 | -2.194 |
Se3 | 0.000 | 0.000 | 0.699 |
C1 | O2 | Se3 | |
---|---|---|---|
C1 | 1.1613 | 1.7318 | O2 | 1.1613 | 2.8931 | Se3 | 1.7318 | 2.8931 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | C1 | Se3 | 180.000 |