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 | 2A1 |
hartrees | |
---|---|
Energy at 0K | -1285.154881 |
Energy at 298.15K | |
HF Energy | -1284.333790 |
Nuclear repulsion energy | 441.032410 |
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 | 341 | 341 | ||||
2 | A1 | 247 | 247 | ||||
3 | E | 814 | 814 | ||||
3 | E | 814 | 814 | ||||
4 | E | 163 | 163 | ||||
4 | E | 163 | 163 |
A | B | C |
---|---|---|
0.04234 | 0.04234 | 0.02123 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.289 |
Br2 | 0.000 | 1.831 | -0.016 |
Br3 | 1.586 | -0.916 | -0.016 |
Br4 | -1.586 | -0.916 | -0.016 |
C1 | Br2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.8567 | 1.8567 | 1.8567 | Br2 | 1.8567 | 3.1721 | 3.1721 | Br3 | 1.8567 | 3.1721 | 3.1721 | Br4 | 1.8567 | 3.1721 | 3.1721 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Br3 | 117.352 | Br2 | C1 | Br4 | 117.352 | |
Br3 | C1 | Br4 | 117.352 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.136 | |||
2 | Br | 0.045 | |||
3 | Br | 0.045 | |||
4 | Br | 0.045 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 288.691 |
---|---|
(<r2>)1/2 | 16.991 |