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 | -3092.388378 |
Energy at 298.15K | |
HF Energy | -3091.992621 |
Nuclear repulsion energy | 222.459154 |
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' | 656 | 624 | 7.64 | |||
2 | A' | 547 | 521 | 1.20 | |||
3 | A' | 233 | 222 | 0.23 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 1.062 | 0.000 |
Br2 | -0.862 | -0.638 | 0.000 |
Cl3 | 1.775 | 0.814 | 0.000 |
O1 | Br2 | Cl3 | |
---|---|---|---|
O1 | 1.9060 | 1.7923 | Br2 | 1.9060 | 3.0111 | Cl3 | 1.7923 | 3.0111 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | O1 | Cl3 | 108.972 |