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 | -225.019858 |
Energy at 298.15K | -225.020889 |
Nuclear repulsion energy | 68.014909 |
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 | 1161 | 1108 | 0.72 | |||
2 | A1 | 741 | 707 | 9.40 | |||
3 | B2 | 2286 | 2183 | 1238.54 |
A | B | C |
---|---|---|
3.45140 | 0.43838 | 0.38897 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.451 |
O2 | 0.000 | 1.096 | -0.226 |
O3 | 0.000 | -1.096 | -0.226 |
O1 | O2 | O3 | |
---|---|---|---|
O1 | 1.2885 | 1.2885 | O2 | 1.2885 | 2.1928 | O3 | 1.2885 | 2.1928 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | O3 | 116.627 |