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 | -2648.276499 |
Energy at 298.15K | -2648.280428 |
HF Energy | -2647.819734 |
Nuclear repulsion energy | 91.905589 |
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' | 3800 | 3660 | ||||
2 | A' | 1158 | 1116 | ||||
3 | A' | 589 | 568 |
A | B | C |
---|---|---|
20.11181 | 0.34091 | 0.33523 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.926 | 1.680 | 0.000 |
O2 | 0.022 | 1.480 | 0.000 |
Br3 | 0.022 | -0.386 | 0.000 |
H1 | O2 | Br3 | |
---|---|---|---|
H1 | 0.9680 | 2.2732 | O2 | 0.9680 | 1.8665 | Br3 | 2.2732 | 1.8665 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | Br3 | 101.921 |