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 | -2648.102109 |
Energy at 298.15K | -2648.106051 |
HF Energy | -2647.759470 |
Nuclear repulsion energy | 91.977918 |
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 | 3638 | 48.43 | |||
2 | A' | 1235 | 1183 | 45.27 | |||
3 | A' | 602 | 577 | 2.67 |
A | B | C |
---|---|---|
20.71572 | 0.34124 | 0.33571 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.913 | 1.714 | 0.000 |
O2 | 0.021 | 1.477 | 0.000 |
Br3 | 0.021 | -0.386 | 0.000 |
H1 | O2 | Br3 | |
---|---|---|---|
H1 | 0.9641 | 2.2988 | O2 | 0.9641 | 1.8631 | Br3 | 2.2988 | 1.8631 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | Br3 | 104.245 |