Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 3Σ- |
2 | 1 | yes | C*V | 1Δ |
hartrees | |
---|---|
Energy at 0K | -341.355881 |
Energy at 298.15K | -341.356230 |
HF Energy | -341.264640 |
Nuclear repulsion energy | 5.513719 |
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 | 2331 | 2236 |
B |
---|
8.33551 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.000 | 0.000 | -1.349 |
P2 | 0.000 | 0.000 | 0.090 |
H1 | P2 | |
---|---|---|
H1 | 1.4394 | P2 | 1.4394 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -341.305636 |
Energy at 298.15K | -341.305986 |
Nuclear repulsion energy | 5.519490 |
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 | 2354 | 2258 |
B |
---|
8.35298 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.000 | 0.000 | -1.348 |
P2 | 0.000 | 0.000 | 0.090 |
H1 | P2 | |
---|---|---|
H1 | 1.4379 | P2 | 1.4379 |
Electronic state