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 | -7719.510705 |
Energy at 298.15K | -7719.520503 |
HF Energy | -7719.021475 |
Nuclear repulsion energy | 803.869830 |
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 | 3214 | 3058 | 1.54 | |||
2 | A1 | 557 | 530 | 1.56 | |||
3 | A1 | 222 | 211 | 0.02 | |||
4 | E | 1217 | 1158 | 31.31 | |||
4 | E | 1217 | 1158 | 31.31 | |||
5 | E | 696 | 662 | 81.46 | |||
5 | E | 696 | 662 | 81.46 | |||
6 | E | 155 | 147 | 0.05 | |||
6 | E | 155 | 147 | 0.05 |
A | B | C |
---|---|---|
0.04098 | 0.04098 | 0.02085 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.564 |
H2 | 0.000 | 0.000 | 1.650 |
Br3 | 0.000 | 1.848 | -0.048 |
Br4 | 1.600 | -0.924 | -0.048 |
Br5 | -1.600 | -0.924 | -0.048 |
C1 | H2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0863 | 1.9468 | 1.9468 | 1.9468 | H2 | 1.0863 | 2.5099 | 2.5099 | 2.5099 | Br3 | 1.9468 | 2.5099 | 3.2009 | 3.2009 | Br4 | 1.9468 | 2.5099 | 3.2009 | 3.2009 | Br5 | 1.9468 | 2.5099 | 3.2009 | 3.2009 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 108.325 | H2 | C1 | Br4 | 108.325 | |
H2 | C1 | Br5 | 108.325 | Br3 | C1 | Br4 | 110.593 | |
Br3 | C1 | Br5 | 110.593 | Br4 | C1 | Br5 | 110.593 |