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 | -2619.104988 |
Energy at 298.15K | -2619.108940 |
HF Energy | -2619.023851 |
Nuclear repulsion energy | 89.701259 |
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' | 3609 | 3609 | 70.14 | |||
2 | A' | 1353 | 1353 | 17.91 | |||
3 | A' | 689 | 689 | 1.19 |
A | B | C |
---|---|---|
17.02384 | 0.32682 | 0.32066 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.004 | 1.672 | 0.000 |
O2 | 0.023 | 1.515 | 0.000 |
Br3 | 0.023 | -0.394 | 0.000 |
H1 | O2 | Br3 | |
---|---|---|---|
H1 | 1.0396 | 2.3072 | O2 | 1.0396 | 1.9094 | Br3 | 2.3072 | 1.9094 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | Br3 | 98.646 |