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 | -2612.390444 |
Energy at 298.15K | -2612.386377 |
HF Energy | -2609.500679 |
Nuclear repulsion energy | 89.060292 |
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 | 3277 | 3088 | 27.37 | |||
2 | A1 | 1482 | 1397 | 46.46 | |||
3 | A1 | 638 | 601 | 26.58 | |||
4 | E | 3392 | 3196 | 4.74 | |||
4 | E | 3392 | 3196 | 4.74 | |||
5 | E | 1625 | 1531 | 4.28 | |||
5 | E | 1625 | 1531 | 4.28 | |||
6 | E | 1060 | 999 | 4.49 | |||
6 | E | 1060 | 999 | 4.49 |
A | B | C |
---|---|---|
5.20943 | 0.31728 | 0.31728 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.527 |
Br2 | 0.000 | 0.000 | 0.421 |
H3 | 0.000 | 1.035 | -1.860 |
H4 | 0.896 | -0.517 | -1.860 |
H5 | -0.896 | -0.517 | -1.860 |
C1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9481 | 1.0867 | 1.0867 | 1.0867 | Br2 | 1.9481 | 2.5044 | 2.5044 | 2.5044 | H3 | 1.0867 | 2.5044 | 1.7919 | 1.7919 | H4 | 1.0867 | 2.5044 | 1.7919 | 1.7919 | H5 | 1.0867 | 2.5044 | 1.7919 | 1.7919 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | H3 | 107.677 | Br2 | C1 | H4 | 107.677 | |
Br2 | C1 | H5 | 107.677 | H3 | C1 | H4 | 111.204 | |
H3 | C1 | H5 | 111.204 | H4 | C1 | H5 | 111.204 |