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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -100.540058 |
Energy at 298.15K | -100.540266 |
HF Energy | -100.204937 |
Nuclear repulsion energy | 21.660456 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 2901 | 2776 | 11.62 | |||
2 | Σ | 1882 | 1801 | 73.15 | |||
3 | Π | 782 | 748 | 14.87 | |||
3 | Π | 782 | 748 | 14.87 |
B |
---|
1.31115 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.603 |
H2 | 0.000 | 0.000 | -1.773 |
O3 | 0.000 | 0.000 | 0.599 |
B1 | H2 | O3 | |
---|---|---|---|
B1 | 1.1694 | 1.2018 | H2 | 1.1694 | 2.3712 | O3 | 1.2018 | 2.3712 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | O3 | 180.000 |