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 | -174.847453 |
Energy at 298.15K | -174.846822 |
HF Energy | -174.429932 |
Nuclear repulsion energy | 46.521775 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 1070 | 1019 | 0.00 | |||
2 | Σu | 599 | 571 | 2235.06 | |||
3 | Πu | 476 | 453 | 50.60 | |||
3 | Πu | 400 | 380 | 59.83 |
B |
---|
0.32468 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 0.000 | 1.274 |
O3 | 0.000 | 0.000 | -1.274 |
B1 | O2 | O3 | |
---|---|---|---|
B1 | 1.2740 | 1.2740 | O2 | 1.2740 | 2.5480 | O3 | 1.2740 | 2.5480 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | B1 | O3 | 180.000 |