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 | -2612.276261 |
Energy at 298.15K | |
HF Energy | -2611.994520 |
Nuclear repulsion energy | 89.296876 |
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 | 3121 | 3121 | ||||
2 | A1 | 1381 | 1381 | ||||
3 | A1 | 649 | 649 | ||||
4 | E | 3236 | 3236 | ||||
4 | E | 3236 | 3236 | ||||
5 | E | 1496 | 1496 | ||||
5 | E | 1496 | 1496 | ||||
6 | E | 990 | 990 | ||||
6 | E | 990 | 990 |
A | B | C |
---|---|---|
5.23300 | 0.32065 | 0.32065 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.516 |
Br2 | 0.000 | 0.000 | 0.419 |
H3 | 0.000 | 1.032 | -1.859 |
H4 | 0.894 | -0.516 | -1.859 |
H5 | -0.894 | -0.516 | -1.859 |
C1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9348 | 1.0878 | 1.0878 | 1.0878 | Br2 | 1.9348 | 2.5009 | 2.5009 | 2.5009 | H3 | 1.0878 | 2.5009 | 1.7878 | 1.7878 | H4 | 1.0878 | 2.5009 | 1.7878 | 1.7878 | H5 | 1.0878 | 2.5009 | 1.7878 | 1.7878 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | H3 | 108.392 | Br2 | C1 | H4 | 108.392 | |
Br2 | C1 | H5 | 108.392 | H3 | C1 | H4 | 110.529 | |
H3 | C1 | H5 | 110.529 | H4 | C1 | H5 | 110.529 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.303 | |||
2 | Br | -0.124 | |||
3 | H | 0.142 | |||
4 | H | 0.142 | |||
5 | H | 0.142 |
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> | 48.952 |
---|---|
(<r2>)1/2 | 6.997 |