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 | -100.541427 |
Energy at 298.15K | -100.541620 |
HF Energy | -100.203682 |
Nuclear repulsion energy | 21.463363 |
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 | 2921 | 2783 | 4.03 | |||
2 | Σ | 1795 | 1710 | 35.24 | |||
3 | Π | 762 | 726 | 11.66 | |||
3 | Π | 762 | 726 | 11.66 |
B |
---|
1.28804 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.611 |
H2 | 0.000 | 0.000 | -1.778 |
O3 | 0.000 | 0.000 | 0.604 |
B1 | H2 | O3 | |
---|---|---|---|
B1 | 1.1671 | 1.2152 | H2 | 1.1671 | 2.3822 | O3 | 1.2152 | 2.3822 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | O3 | 180.000 |