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 | -2720.216546 |
Energy at 298.15K | |
HF Energy | -2719.565049 |
Nuclear repulsion energy | 193.934383 |
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 | 940 | 940 | ||||
2 | A1 | 347 | 347 | ||||
3 | B2 | 948 | 948 |
A | B | C |
---|---|---|
0.95770 | 0.27895 | 0.21603 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.276 |
O2 | 0.000 | 1.374 | -0.603 |
O3 | 0.000 | -1.374 | -0.603 |
Br1 | O2 | O3 | |
---|---|---|---|
Br1 | 1.6317 | 1.6317 | O2 | 1.6317 | 2.7489 | O3 | 1.6317 | 2.7489 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Br1 | O3 | 114.779 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Br | 1.281 | |||
2 | O | -0.640 | |||
3 | O | -0.640 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 57.158 |
---|---|
(<r2>)1/2 | 7.560 |