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 | -2612.351723 |
Energy at 298.15K | |
HF Energy | -2612.005088 |
Nuclear repulsion energy | 88.365749 |
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 | 3076 | 2987 | ||||
2 | A1 | 1318 | 1280 | ||||
3 | A1 | 609 | 592 | ||||
4 | E | 3192 | 3101 | ||||
4 | E | 3192 | 3100 | ||||
5 | E | 1456 | 1414 | ||||
5 | E | 1455 | 1413 | ||||
6 | E | 958 | 931 | ||||
6 | E | 958 | 931 |
A | B | C |
---|---|---|
5.09843 | 0.31402 | 0.31402 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.535 |
Br2 | 0.000 | 0.000 | 0.423 |
H3 | 0.000 | 1.046 | -1.869 |
H4 | 0.906 | -0.523 | -1.869 |
H5 | -0.906 | -0.523 | -1.869 |
C1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.9579 | 1.0979 | 1.0979 | 1.0979 | Br2 | 1.9579 | 2.5194 | 2.5194 | 2.5194 | H3 | 1.0979 | 2.5194 | 1.8113 | 1.8113 | H4 | 1.0979 | 2.5194 | 1.8113 | 1.8113 | H5 | 1.0979 | 2.5194 | 1.8113 | 1.8113 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | H3 | 107.724 | Br2 | C1 | H4 | 107.724 | |
Br2 | C1 | H5 | 107.724 | H3 | C1 | H4 | 111.160 | |
H3 | C1 | H5 | 111.160 | H4 | C1 | H5 | 111.160 |