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 | 1Σ |
hartrees | |
---|---|
Energy at 0K | -757.885388 |
Energy at 298.15K | -757.886379 |
HF Energy | -757.885388 |
Nuclear repulsion energy | 123.828510 |
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 | 1264 | 1217 | 140.36 | |||
2 | Σ | 663 | 638 | 1.62 | |||
3 | Π | 175 | 168 | 2.65 | |||
4 | Π | 175 | 168 | 2.65 |
B |
---|
0.12776 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 1.450 |
P2 | 0.000 | 0.000 | -0.432 |
O3 | 0.000 | 0.000 | -1.910 |
P1 | P2 | O3 | |
---|---|---|---|
P1 | 1.8821 | 3.3598 | P2 | 1.8821 | 1.4777 | O3 | 3.3598 | 1.4777 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | P2 | O3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | P | 0.020 | |||
2 | P | 0.611 | |||
3 | O | -0.631 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.757 | 1.757 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.278 | 0.000 | 0.000 |
y | 0.000 | 4.278 | 0.000 |
z | 0.000 | 0.000 | 12.275 |
<r2> | 84.820 |
---|---|
(<r2>)1/2 | 9.210 |