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 | -2719.439894 |
Energy at 298.15K | |
HF Energy | -2719.111311 |
Nuclear repulsion energy | 175.989968 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | ?a | 678 | 678 | 1.11 | |||
2 | ?a | 671 | 671 | 14.80 | |||
3 | A1 | 258 | 258 | 18.52 |
A | B | C |
---|---|---|
0.68148 | 0.24399 | 0.17966 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.327 |
O2 | 0.000 | 1.470 | -0.715 |
O3 | 0.000 | -1.470 | -0.715 |
Br1 | O2 | O3 | |
---|---|---|---|
Br1 | 1.8018 | 1.8018 | O2 | 1.8018 | 2.9393 | O3 | 1.8018 | 2.9393 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Br1 | O3 | 109.301 |