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 | -100.446367 |
Energy at 298.15K | -100.446556 |
HF Energy | -100.170140 |
Nuclear repulsion energy | 21.467915 |
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 | 2947 | 2786 | 10.11 | |||
2 | Σ | 1830 | 1730 | 51.24 | |||
3 | Π | 761 | 719 | 13.70 | |||
3 | Π | 761 | 719 | 13.70 |
B |
---|
1.28862 |
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 | -1.777 |
O3 | 0.000 | 0.000 | 0.604 |
B1 | H2 | O3 | |
---|---|---|---|
B1 | 1.1661 | 1.2150 | H2 | 1.1661 | 2.3811 | O3 | 1.2150 | 2.3811 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | O3 | 180.000 |