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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -5214.962334 |
Energy at 298.15K | -5214.968461 |
HF Energy | -5214.501444 |
Nuclear repulsion energy | 363.102143 |
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 | 497 | 474 | ||||
2 | A1 | 181 | 173 | ||||
3 | B2 | 595 | 568 |
A | B | C |
---|---|---|
0.99843 | 0.04363 | 0.04180 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.968 |
Br2 | 0.000 | 1.565 | -0.111 |
Br3 | 0.000 | -1.565 | -0.111 |
O1 | Br2 | Br3 | |
---|---|---|---|
O1 | 1.9002 | 1.9002 | Br2 | 1.9002 | 3.1293 | Br3 | 1.9002 | 3.1293 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | O1 | Br3 | 110.857 |