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 | -7748.107682 |
Energy at 298.15K | |
HF Energy | -7747.517813 |
Nuclear repulsion energy | 783.294056 |
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 | 346 | 346 | ||||
2 | A1 | 233 | 233 | ||||
3 | E | 763 | 763 | ||||
3 | E | 763 | 763 | ||||
4 | E | 162 | 162 | ||||
4 | E | 162 | 162 |
A | B | C |
---|---|---|
0.04141 | 0.04141 | 0.02078 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.344 |
Br2 | 0.000 | 1.851 | -0.020 |
Br3 | 1.603 | -0.926 | -0.020 |
Br4 | -1.603 | -0.926 | -0.020 |
C1 | Br2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.8865 | 1.8865 | 1.8865 | Br2 | 1.8865 | 3.2061 | 3.2061 | Br3 | 1.8865 | 3.2061 | 3.2061 | Br4 | 1.8865 | 3.2061 | 3.2061 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Br3 | 116.372 | Br2 | C1 | Br4 | 116.372 | |
Br3 | C1 | Br4 | 116.372 |