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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -5178.502983 |
Energy at 298.15K | |
HF Energy | -5178.165553 |
Nuclear repulsion energy | 337.912316 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
A' | 3287 | 3287 | |||||
A' | 646 | 646 | |||||
A' | 498 | 498 | |||||
A' | 194 | 194 | |||||
A" | 1231 | 1231 | |||||
A" | 772 | 772 |
A | B | C |
---|---|---|
1.22649 | 0.04126 | 0.03996 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.007 | 0.854 | 0.000 |
H2 | 0.531 | 1.794 | 0.000 |
Br3 | -0.007 | -0.099 | 1.608 |
Br4 | -0.007 | -0.099 | -1.608 |
C1 | H2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.0830 | 1.8693 | 1.8693 | H2 | 1.0830 | 2.5412 | 2.5412 | Br3 | 1.8693 | 2.5412 | 3.2169 | Br4 | 1.8693 | 2.5412 | 3.2169 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 116.246 | H2 | C1 | Br4 | 116.246 | |
Br3 | C1 | Br4 | 118.734 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.128 | |||
2 | H | 0.252 | |||
3 | Br | -0.062 | |||
4 | Br | -0.062 |
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> | 215.888 |
---|---|
(<r2>)1/2 | 14.693 |