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 | 2Σ |
hartrees | |
---|---|
Energy at 0K | -739.122941 |
Energy at 298.15K | |
HF Energy | -739.079239 |
Nuclear repulsion energy | 63.683243 |
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 | 931 | 931 | 274.73 | 533.59 | 0.43 | 0.60 |
B |
---|
0.26942 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.965 |
P2 | 0.000 | 0.000 | -1.029 |
S1 | P2 | |
---|---|---|
S1 | 1.9943 | P2 | 1.9943 |