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 | -2722.414306 |
Energy at 298.15K | |
HF Energy | -2721.839051 |
Nuclear repulsion energy | 186.927476 |
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 | 743 | 716 | ||||
2 | A1 | 304 | 293 | ||||
3 | B2 | 795 | 766 |
A | B | C |
---|---|---|
0.94935 | 0.25321 | 0.19989 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.277 |
O2 | 0.000 | 1.443 | -0.606 |
O3 | 0.000 | -1.443 | -0.606 |
Br1 | O2 | O3 | |
---|---|---|---|
Br1 | 1.6915 | 1.6915 | O2 | 1.6915 | 2.8853 | O3 | 1.6915 | 2.8853 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Br1 | O3 | 117.047 |