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 | -225.182065 |
Energy at 298.15K | -225.183096 |
HF Energy | -224.342558 |
Nuclear repulsion energy | 68.530428 |
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 | 1163 | 1107 | 1.71 | |||
2 | A1 | 745 | 709 | 5.56 | |||
3 | B2 | 2208 | 2101 | 965.19 |
A | B | C |
---|---|---|
3.52384 | 0.44437 | 0.39460 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.424 |
O2 | 0.000 | 1.075 | -0.212 |
O3 | 0.000 | -1.075 | -0.212 |
O1 | O2 | O3 | |
---|---|---|---|
O1 | 1.2495 | 1.2495 | O2 | 1.2495 | 2.1503 | O3 | 1.2495 | 2.1503 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | O3 | 118.730 |