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 | -224.935873 |
Energy at 298.15K | -224.936832 |
HF Energy | -224.293482 |
Nuclear repulsion energy | 69.281108 |
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 | 1219 | 1181 | 0.26 | |||
2 | A1 | 737 | 714 | 4.26 | |||
3 | B2 | 894 | 866 | 489.26 |
A | B | C |
---|---|---|
3.66748 | 0.45196 | 0.40237 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.438 |
O2 | 0.000 | 1.080 | -0.219 |
O3 | 0.000 | -1.080 | -0.219 |
O1 | O2 | O3 | |
---|---|---|---|
O1 | 1.2637 | 1.2637 | O2 | 1.2637 | 2.1596 | O3 | 1.2637 | 2.1596 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | O3 | 117.398 |
Electronic state