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 | -2635.479154 |
Energy at 298.15K | -2635.483127 |
HF Energy | -2635.234050 |
Nuclear repulsion energy | 91.512908 |
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' | 3525 | 3280 | 20.46 | |||
2 | A' | 1238 | 1152 | 48.50 | |||
3 | A' | 661 | 615 | 0.13 |
A | B | C |
---|---|---|
19.28516 | 0.33894 | 0.33308 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.946 | 1.706 | 0.000 |
O2 | 0.022 | 1.483 | 0.000 |
Br3 | 0.022 | -0.388 | 0.000 |
H1 | O2 | Br3 | |
---|---|---|---|
H1 | 0.9934 | 2.3065 | O2 | 0.9934 | 1.8703 | Br3 | 2.3065 | 1.8703 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | Br3 | 102.985 |