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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -46.669843 |
Energy at 298.15K | -46.678634 |
HF Energy | -46.669843 |
Nuclear repulsion energy | 43.857152 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 331 | 321 | 16.31 | |||
2 | A1 | 129 | 125 | 0.76 | |||
3 | E | 344 | 333 | 93.98 | |||
3 | E | 344 | 333 | 93.98 | |||
4 | E | 90 | 87 | 0.02 | |||
4 | E | 90 | 87 | 0.02 |
A | B | C |
---|---|---|
0.02883 | 0.02883 | 0.01519 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.915 |
Br2 | 0.000 | 2.165 | -0.131 |
Br3 | 1.875 | -1.082 | -0.131 |
Br4 | -1.875 | -1.082 | -0.131 |
P1 | Br2 | Br3 | Br4 | |
---|---|---|---|---|
P1 | 2.4043 | 2.4043 | 2.4043 | Br2 | 2.4043 | 3.7495 | 3.7495 | Br3 | 2.4043 | 3.7495 | 3.7495 | Br4 | 2.4043 | 3.7495 | 3.7495 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | P1 | Br3 | 102.477 | Br2 | P1 | Br4 | 102.477 | |
Br3 | P1 | Br4 | 102.477 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | P | 0.226 | |||
2 | Br | -0.075 | |||
3 | Br | -0.075 | |||
4 | Br | -0.075 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.130 | 1.130 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 14.178 | 0.000 | 0.000 |
y | 0.000 | 14.178 | 0.000 |
z | 0.000 | 0.000 | 5.590 |
<r2> | 140.107 |
---|---|
(<r2>)1/2 | 11.837 |