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 | -225.302927 |
Energy at 298.15K | -225.303914 |
HF Energy | -224.362474 |
Nuclear repulsion energy | 69.177832 |
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 | 1175 | 1125 | ||||
2 | A1 | 729 | 698 | ||||
3 | B2 | 1087 | 1042 |
A | B | C |
---|---|---|
3.64277 | 0.45110 | 0.40139 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.439 |
O2 | 0.000 | 1.081 | -0.220 |
O3 | 0.000 | -1.081 | -0.220 |
O1 | O2 | O3 | |
---|---|---|---|
O1 | 1.2658 | 1.2658 | O2 | 1.2658 | 2.1617 | O3 | 1.2658 | 2.1617 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | O3 | 117.275 |