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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -224.563432 |
Energy at 298.15K | -224.564431 |
HF Energy | -224.130684 |
Nuclear repulsion energy | 66.646100 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1156 | 1109 | 0.80 | |||
2 | A1 | 685 | 658 | 9.12 | |||
3 | B2 | 1864 | 1789 | 1.29 |
A | B | C |
---|---|---|
3.30682 | 0.42115 | 0.37357 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.461 |
O2 | 0.000 | 1.119 | -0.230 |
O3 | 0.000 | -1.119 | -0.230 |
O1 | O2 | O3 | |
---|---|---|---|
O1 | 1.3150 | 1.3150 | O2 | 1.3150 | 2.2372 | O3 | 1.3150 | 2.2372 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | O3 | 116.558 |