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 | -2722.341912 |
Energy at 298.15K | -2722.345572 |
HF Energy | -2721.863670 |
Nuclear repulsion energy | 194.636392 |
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 | 877 | 815 | 5.84 | |||
2 | A1 | 353 | 328 | 28.17 | |||
3 | B2 | 951 | 884 | 166.28 |
A | B | C |
---|---|---|
0.96709 | 0.28070 | 0.21756 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.275 |
O2 | 0.000 | 1.370 | -0.601 |
O3 | 0.000 | -1.370 | -0.601 |
Br1 | O2 | O3 | |
---|---|---|---|
Br1 | 1.6258 | 1.6258 | O2 | 1.6258 | 2.7403 | O3 | 1.6258 | 2.7403 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Br1 | O3 | 114.869 |