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 | -2635.498357 |
Energy at 298.15K | -2635.502312 |
HF Energy | -2635.233024 |
Nuclear repulsion energy | 90.795063 |
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' | 3426 | 3277 | 12.57 | |||
2 | A' | 1219 | 1166 | 49.96 | |||
3 | A' | 629 | 602 | 0.02 |
A | B | C |
---|---|---|
18.88300 | 0.33362 | 0.32783 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.956 | 1.706 | 0.000 |
O2 | 0.022 | 1.496 | 0.000 |
Br3 | 0.022 | -0.391 | 0.000 |
H1 | O2 | Br3 | |
---|---|---|---|
H1 | 1.0003 | 2.3138 | O2 | 1.0003 | 1.8861 | Br3 | 2.3138 | 1.8861 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | Br3 | 102.176 |