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 | -5183.597608 |
Energy at 298.15K | |
HF Energy | -5183.166553 |
Nuclear repulsion energy | 335.121118 |
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 | 3090 | |||||
A' | 623 | 598 | |||||
A' | 462 | 443 | |||||
A' | 185 | 177 | |||||
A" | 1178 | 1130 | |||||
A" | 779 | 747 |
A | B | C |
---|---|---|
1.24987 | 0.04039 | 0.03916 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.007 | 0.841 | 0.000 |
H2 | -0.512 | 1.806 | 0.000 |
Br3 | 0.007 | -0.098 | 1.626 |
Br4 | 0.007 | -0.098 | -1.626 |
C1 | H2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.0955 | 1.8775 | 1.8775 | H2 | 1.0955 | 2.5568 | 2.5568 | Br3 | 1.8775 | 2.5568 | 3.2516 | Br4 | 1.8775 | 2.5568 | 3.2516 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 116.134 | H2 | C1 | Br4 | 116.134 | |
Br3 | C1 | Br4 | 119.977 |