Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -7755.508388 |
Energy at 298.15K | |
HF Energy | -7754.958756 |
Nuclear repulsion energy | 778.146511 |
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 | 351 | 340 | ||||
2 | A1 | 249 | 241 | ||||
3 | E | 774 | 748 | ||||
3 | E | 774 | 748 | ||||
4 | E | 161 | 155 | ||||
4 | E | 161 | 155 |
A | B | C |
---|---|---|
0.04084 | 0.04084 | 0.02049 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.325 |
Br2 | 0.000 | 1.864 | -0.019 |
Br3 | 1.614 | -0.932 | -0.019 |
Br4 | -1.614 | -0.932 | -0.019 |
C1 | Br2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.8957 | 1.8957 | 1.8957 | Br2 | 1.8957 | 3.2290 | 3.2290 | Br3 | 1.8957 | 3.2290 | 3.2290 | Br4 | 1.8957 | 3.2290 | 3.2290 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Br3 | 116.782 | Br2 | C1 | Br4 | 116.782 | |
Br3 | C1 | Br4 | 116.781 |