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 | -5178.551126 |
Energy at 298.15K | |
HF Energy | -5178.172569 |
Nuclear repulsion energy | 335.917965 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
A' | 3277 | 3108 | |||||
A' | 631 | 598 | |||||
A' | 494 | 468 | |||||
A' | 188 | 179 | |||||
A" | 1212 | 1149 | |||||
A" | 753 | 714 |
A | B | C |
---|---|---|
1.21425 | 0.04076 | 0.03948 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.007 | 0.860 | 0.000 |
H2 | -0.545 | 1.789 | 0.000 |
Br3 | 0.007 | -0.099 | 1.618 |
Br4 | 0.007 | -0.099 | -1.618 |
C1 | H2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.0805 | 1.8811 | 1.8811 | H2 | 1.0805 | 2.5472 | 2.5472 | Br3 | 1.8811 | 2.5472 | 3.2365 | Br4 | 1.8811 | 2.5472 | 3.2365 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 115.996 | H2 | C1 | Br4 | 115.996 | |
Br3 | C1 | Br4 | 118.692 |