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 | -100.428572 |
Energy at 298.15K | -100.428780 |
HF Energy | -100.166607 |
Nuclear repulsion energy | 21.663786 |
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 | 2996 | 2788 | 12.28 | |||
2 | Σ | 1943 | 1808 | 67.08 | |||
3 | Π | 786 | 731 | 15.69 | |||
3 | Π | 786 | 731 | 15.69 |
B |
---|
1.31185 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.604 |
H2 | 0.000 | 0.000 | -1.767 |
O3 | 0.000 | 0.000 | 0.598 |
B1 | H2 | O3 | |
---|---|---|---|
B1 | 1.1632 | 1.2019 | H2 | 1.1632 | 2.3651 | O3 | 1.2019 | 2.3651 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | O3 | 180.000 |