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 | -2648.175998 |
Energy at 298.15K | -2648.179950 |
HF Energy | -2647.782381 |
Nuclear repulsion energy | 91.749659 |
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' | 3727 | 3635 | ||||
2 | A' | 1185 | 1156 | ||||
3 | A' | 622 | 606 |
A | B | C |
---|---|---|
19.95480 | 0.33995 | 0.33426 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.930 | 1.692 | 0.000 |
O2 | 0.022 | 1.481 | 0.000 |
Br3 | 0.022 | -0.387 | 0.000 |
H1 | O2 | Br3 | |
---|---|---|---|
H1 | 0.9743 | 2.2864 | O2 | 0.9743 | 1.8684 | Br3 | 2.2864 | 1.8684 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | Br3 | 102.492 |