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 | D*H | 2ΠG |
hartrees | |
---|---|
Energy at 0K | -174.874905 |
Energy at 298.15K | -174.874521 |
HF Energy | -174.455345 |
Nuclear repulsion energy | 45.982030 |
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 | 2134 | 2047 | 639.51 | |||
2 | Σ | 928 | 890 | 0.01 | |||
3 | Π | 498 | 478 | 53.02 | |||
3 | Π | 451 | 432 | 79.38 |
B |
---|
0.31598 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.047 |
O2 | 0.000 | 0.000 | -1.276 |
O3 | 0.000 | 0.000 | 1.306 |
B1 | O2 | O3 | |
---|---|---|---|
B1 | 1.2294 | 1.3527 | O2 | 1.2294 | 2.5821 | O3 | 1.3527 | 2.5821 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | B1 | O3 | 180.000 |
Electronic state