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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -416.923717 |
Energy at 298.15K | -416.925167 |
HF Energy | -416.823323 |
Nuclear repulsion energy | 49.366649 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 2182 | 2071 | 361.62 | |||
2 | A' | 1167 | 1108 | 33.52 | |||
3 | A' | 1030 | 978 | 43.11 |
A | B | C |
---|---|---|
8.94280 | 0.67900 | 0.63108 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.059 | -0.486 | 0.000 |
O2 | 0.059 | 1.021 | 0.000 |
H3 | -1.349 | -0.878 | 0.000 |
P1 | O2 | H3 | |
---|---|---|---|
P1 | 1.5068 | 1.4609 | O2 | 1.5068 | 2.3636 | H3 | 1.4609 | 2.3636 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | H3 | 105.571 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | P | 0.614 | |||
2 | O | -0.513 | |||
3 | H | -0.101 |
x | y | z | |
---|---|---|---|
x | 3.262 | 0.563 | 0.000 |
y | 0.563 | 3.698 | 0.000 |
z | 0.000 | 0.000 | 2.236 |
<r2> | 26.276 |
---|---|
(<r2>)1/2 | 5.126 |