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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -3104.130061 |
Energy at 298.15K | |
HF Energy | -3103.906909 |
Nuclear repulsion energy | 215.633054 |
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' | 659 | 618 | 7.18 | |||
2 | A' | 527 | 494 | 0.59 | |||
3 | A' | 217 | 204 | 0.35 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 1.064 | 0.000 |
Br2 | -0.892 | -0.666 | 0.000 |
Cl3 | 1.836 | 0.871 | 0.000 |
O1 | Br2 | Cl3 | |
---|---|---|---|
O1 | 1.9466 | 1.8463 | Br2 | 1.9466 | 3.1317 | Cl3 | 1.8463 | 3.1317 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | O1 | Cl3 | 111.286 |