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 | -224.957737 |
Energy at 298.15K | -224.958764 |
HF Energy | -224.282798 |
Nuclear repulsion energy | 67.905050 |
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 | 1148 | 1101 | 2.13 | |||
2 | A1 | 738 | 708 | 5.22 | |||
3 | B2 | 2282 | 2189 | 1245.48 |
A | B | C |
---|---|---|
3.41050 | 0.43800 | 0.38815 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.454 |
O2 | 0.000 | 1.097 | -0.227 |
O3 | 0.000 | -1.097 | -0.227 |
O1 | O2 | O3 | |
---|---|---|---|
O1 | 1.2910 | 1.2910 | O2 | 1.2910 | 2.1937 | O3 | 1.2910 | 2.1937 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | O3 | 116.344 |
Electronic state