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 | -2645.273416 |
Energy at 298.15K | -2645.277329 |
HF Energy | -2645.100948 |
Nuclear repulsion energy | 88.201720 |
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' | 3626 | 3401 | 34.03 | |||
2 | A' | 1194 | 1120 | 41.32 | |||
3 | A' | 562 | 527 | 0.14 |
A | B | C |
---|---|---|
19.91123 | 0.31285 | 0.30801 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.931 | 1.782 | 0.000 |
O2 | 0.022 | 1.543 | 0.000 |
Br3 | 0.022 | -0.404 | 0.000 |
H1 | O2 | Br3 | |
---|---|---|---|
H1 | 0.9824 | 2.3843 | O2 | 0.9824 | 1.9464 | Br3 | 2.3843 | 1.9464 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | Br3 | 104.093 |