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 | -872.662496 |
Energy at 298.15K | -872.663393 |
HF Energy | -872.662496 |
Nuclear repulsion energy | 131.099461 |
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' | 1260 | 1216 | 68.62 | |||
2 | A' | 475 | 459 | 154.58 | |||
3 | A' | 294 | 284 | 5.66 |
A | B | C |
---|---|---|
1.09594 | 0.14438 | 0.12757 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.830 | 0.000 |
O2 | 1.492 | 0.874 | 0.000 |
Cl3 | -0.702 | -1.144 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.4922 | 2.0955 | O2 | 1.4922 | 2.9804 | Cl3 | 2.0955 | 2.9804 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 111.236 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | P | 0.627 | |||
2 | O | -0.349 | |||
3 | Cl | -0.278 |
x | y | z | Total | |
---|---|---|---|---|
-1.081 | 1.308 | 0.000 | 1.696 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.248 | 1.585 | 0.000 |
y | 1.585 | 5.834 | 0.000 |
z | 0.000 | 0.000 | 2.558 |
<r2> | 84.207 |
---|---|
(<r2>)1/2 | 9.176 |