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 | -175.373851 |
Energy at 298.15K | -175.373457 |
HF Energy | -175.373851 |
Nuclear repulsion energy | 46.950801 |
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 | 1465 | 1415 | 475.65 | |||
2 | Σ | 1091 | 1054 | 0.00 | |||
3 | Π | 502 | 485 | 67.76 | |||
3 | Π | 416 | 401 | 85.24 |
B |
---|
0.33070 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.000 |
O2 | 0.000 | 0.000 | -1.262 |
O3 | 0.000 | 0.000 | 1.262 |
B1 | O2 | O3 | |
---|---|---|---|
B1 | 1.2622 | 1.2625 | O2 | 1.2622 | 2.5247 | O3 | 1.2625 | 2.5247 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | B1 | O3 | 180.000 |