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 | C2V | 2B1 |
hartrees | |
---|---|
Energy at 0K | -2719.845470 |
Energy at 298.15K | |
HF Energy | -2719.346950 |
Nuclear repulsion energy | 190.733693 |
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 | 864 | 818 | 3.89 | |||
2 | A1 | 334 | 316 | 20.92 | |||
3 | B2 | 924 | 875 | 125.51 |
A | B | C |
---|---|---|
0.91777 | 0.27076 | 0.20908 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.282 |
O2 | 0.000 | 1.395 | -0.616 |
O3 | 0.000 | -1.395 | -0.616 |
Br1 | O2 | O3 | |
---|---|---|---|
Br1 | 1.6593 | 1.6593 | O2 | 1.6593 | 2.7902 | O3 | 1.6593 | 2.7902 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Br1 | O3 | 114.445 |