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 | 2A1 |
hartrees | |
---|---|
Energy at 0K | -488.144212 |
Energy at 298.15K | -488.145370 |
HF Energy | -487.787394 |
Nuclear repulsion energy | 92.496136 |
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 | 1014 | 968 | 0.37 | |||
2 | A1 | 387 | 370 | 30.68 | |||
3 | B2 | 2006 | 1916 | 1140.52 |
A | B | C |
---|---|---|
2.41477 | 0.25866 | 0.23364 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.344 |
O2 | 0.000 | 1.427 | -0.322 |
O3 | 0.000 | -1.427 | -0.322 |
P1 | O2 | O3 | |
---|---|---|---|
P1 | 1.5751 | 1.5751 | O2 | 1.5751 | 2.8547 | O3 | 1.5751 | 2.8547 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | O3 | 129.969 |