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 | -876.863458 |
Energy at 298.15K | -876.864361 |
HF Energy | -876.863458 |
Nuclear repulsion energy | 131.336682 |
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' | 1263 | 1263 | 108.77 | |||
2 | A' | 473 | 473 | 173.83 | |||
3 | A' | 297 | 297 | 5.93 |
A | B | C |
---|---|---|
1.07982 | 0.14524 | 0.12802 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.843 | 0.000 |
O2 | 1.476 | 0.860 | 0.000 |
Cl3 | -0.694 | -1.149 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.4758 | 2.1094 | O2 | 1.4758 | 2.9572 | Cl3 | 2.1094 | 2.9572 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 109.883 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | P | 0.700 | |||
2 | O | -0.440 | |||
3 | Cl | -0.261 |
x | y | z | Total | |
---|---|---|---|---|
-1.446 | 1.394 | 0.000 | 2.009 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.767 | 1.691 | 0.000 |
y | 1.691 | 6.542 | 0.000 |
z | 0.000 | 0.000 | 2.802 |
<r2> | 84.266 |
---|---|
(<r2>)1/2 | 9.180 |