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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 | -2648.115870 |
Energy at 298.15K | -2648.119811 |
HF Energy | -2647.766980 |
Nuclear repulsion energy | 92.052118 |
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' | 3879 | 3879 | 69.65 | |||
2 | A' | 1186 | 1186 | 36.81 | |||
3 | A' | 605 | 605 | 2.82 |
A | B | C |
---|---|---|
20.35956 | 0.34179 | 0.33615 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.920 | 1.677 | 0.000 |
O2 | 0.021 | 1.478 | 0.000 |
Br3 | 0.021 | -0.386 | 0.000 |
H1 | O2 | Br3 | |
---|---|---|---|
H1 | 0.9621 | 2.2675 | O2 | 0.9621 | 1.8641 | Br3 | 2.2675 | 1.8641 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | Br3 | 101.924 |