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 | 3Σ- |
hartrees | |
---|---|
Energy at 0K | -147.146300 |
Energy at 298.15K | |
HF Energy | -146.706790 |
Nuclear repulsion energy | 48.798622 |
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 | 1726 | 1628 | 139.50 | 157.86 | 0.27 | 0.42 |
2 | Σ | 1053 | 994 | 0.41 | 18.07 | 0.31 | 0.47 |
3 | Π | 407 | 384 | 2.92 | 0.07 | 0.75 | 0.86 |
3 | Π | 407 | 384 | 2.92 | 0.07 | 0.75 | 0.86 |
B |
---|
0.44142 |
Point Group is C∞v
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