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 | -7747.909958 |
Energy at 298.15K | -7747.919618 |
HF Energy | -7747.679902 |
Nuclear repulsion energy | 784.406539 |
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 | 3232 | 3101 | 0.03 | |||
2 | A1 | 502 | 481 | 1.33 | |||
3 | A1 | 213 | 204 | 0.02 | |||
4 | E | 1192 | 1143 | 25.53 | |||
4 | E | 1192 | 1143 | 25.53 | |||
5 | E | 631 | 606 | 64.21 | |||
5 | E | 631 | 606 | 64.21 | |||
6 | E | 149 | 143 | 0.06 | |||
6 | E | 149 | 143 | 0.06 |
A | B | C |
---|---|---|
0.03896 | 0.03896 | 0.01980 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.554 |
H2 | 0.000 | 0.000 | 1.641 |
Br3 | 0.000 | 1.896 | -0.047 |
Br4 | 1.642 | -0.948 | -0.047 |
Br5 | -1.642 | -0.948 | -0.047 |
C1 | H2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0872 | 1.9895 | 1.9895 | 1.9895 | H2 | 1.0872 | 2.5392 | 2.5392 | 2.5392 | Br3 | 1.9895 | 2.5392 | 3.2848 | 3.2848 | Br4 | 1.9895 | 2.5392 | 3.2848 | 3.2848 | Br5 | 1.9895 | 2.5392 | 3.2848 | 3.2848 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 107.589 | H2 | C1 | Br4 | 107.589 | |
H2 | C1 | Br5 | 107.589 | Br3 | C1 | Br4 | 111.286 | |
Br3 | C1 | Br5 | 111.286 | Br4 | C1 | Br5 | 111.286 |