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 | -341.428438 |
Energy at 298.15K | -341.425134 |
HF Energy | -341.264988 |
Nuclear repulsion energy | 5.627433 |
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 | 2557 | 2409 | 163.45 |
B |
---|
8.49311 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.000 | 0.000 | -1.337 |
P2 | 0.000 | 0.000 | 0.089 |
H1 | P2 | |
---|---|---|
H1 | 1.4260 | P2 | 1.4260 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -341.389521 |
Energy at 298.15K | -341.386216 |
Nuclear repulsion energy | 5.627150 |
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 | 2569 | 2420 | 155.27 |
B |
---|
8.51370 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.000 | 0.000 | -1.335 |
P2 | 0.000 | 0.000 | 0.089 |
H1 | P2 | |
---|---|---|
H1 | 1.4243 | P2 | 1.4243 |
Electronic state