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 | -7755.871581 |
Energy at 298.15K | |
HF Energy | -7755.047116 |
Nuclear repulsion energy | 779.657828 |
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 | 335 | 323 | ||||
2 | A1 | 238 | 229 | ||||
3 | E | 768 | 739 | ||||
3 | E | 768 | 739 | ||||
4 | E | 159 | 153 | ||||
4 | E | 159 | 153 |
A | B | C |
---|---|---|
0.04098 | 0.04098 | 0.02055 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.303 |
Br2 | 0.000 | 1.862 | -0.017 |
Br3 | 1.612 | -0.931 | -0.017 |
Br4 | -1.612 | -0.931 | -0.017 |
C1 | Br2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.8889 | 1.8889 | 1.8889 | Br2 | 1.8889 | 3.2243 | 3.2243 | Br3 | 1.8889 | 3.2243 | 3.2243 | Br4 | 1.8889 | 3.2243 | 3.2243 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Br3 | 117.187 | Br2 | C1 | Br4 | 117.187 | |
Br3 | C1 | Br4 | 117.187 |