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 | -2645.572159 |
Energy at 298.15K | -2645.576113 |
HF Energy | -2645.258563 |
Nuclear repulsion energy | 91.909525 |
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' | 3748 | 3548 | 67.66 | |||
2 | A' | 1249 | 1182 | 53.05 | |||
3 | A' | 625 | 592 | 4.13 |
A | B | C |
---|---|---|
19.88216 | 0.34128 | 0.33553 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.923 | 1.708 | 0.000 |
O2 | 0.021 | 1.474 | 0.000 |
Br3 | 0.021 | -0.386 | 0.000 |
H1 | O2 | Br3 | |
---|---|---|---|
H1 | 0.9732 | 2.2971 | O2 | 0.9732 | 1.8598 | Br3 | 2.2971 | 1.8598 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | Br3 | 103.920 |