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 | -2648.112923 |
Energy at 298.15K | -2648.116873 |
HF Energy | -2647.767303 |
Nuclear repulsion energy | 92.337979 |
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' | 3904 | 3729 | 72.22 | |||
2 | A' | 1195 | 1141 | 38.88 | |||
3 | A' | 618 | 590 | 3.81 |
A | B | C |
---|---|---|
20.46496 | 0.34399 | 0.33830 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.918 | 1.676 | 0.000 |
O2 | 0.021 | 1.473 | 0.000 |
Br3 | 0.021 | -0.385 | 0.000 |
H1 | O2 | Br3 | |
---|---|---|---|
H1 | 0.9607 | 2.2646 | O2 | 0.9607 | 1.8579 | Br3 | 2.2646 | 1.8579 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | Br3 | 102.189 |