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 | -5183.579143 |
Energy at 298.15K | |
HF Energy | -5183.166535 |
Nuclear repulsion energy | 335.274111 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
A' | 3222 | 3115 | |||||
A' | 638 | 617 | |||||
A' | 491 | 474 | |||||
A' | 186 | 180 | |||||
A" | 1184 | 1145 | |||||
A" | 782 | 756 |
A | B | C |
---|---|---|
1.24634 | 0.04045 | 0.03921 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.007 | 0.844 | 0.000 |
H2 | -0.538 | 1.795 | 0.000 |
Br3 | 0.007 | -0.098 | 1.625 |
Br4 | 0.007 | -0.098 | -1.625 |
C1 | H2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.0966 | 1.8777 | 1.8777 | H2 | 1.0966 | 2.5535 | 2.5535 | Br3 | 1.8777 | 2.5535 | 3.2492 | Br4 | 1.8777 | 2.5535 | 3.2492 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 115.797 | H2 | C1 | Br4 | 115.797 | |
Br3 | C1 | Br4 | 119.814 |