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 | -224.834020 |
Energy at 298.15K | -224.835070 |
HF Energy | -224.253927 |
Nuclear repulsion energy | 69.827138 |
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 | 1352 | 1269 | 0.81 | |||
2 | A1 | 777 | 729 | 7.81 | |||
3 | B2 | 1804 | 1693 | 0.26 |
A | B | C |
---|---|---|
3.63392 | 0.46218 | 0.41003 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.433 |
O2 | 0.000 | 1.061 | -0.217 |
O3 | 0.000 | -1.061 | -0.217 |
O1 | O2 | O3 | |
---|---|---|---|
O1 | 1.2440 | 1.2440 | O2 | 1.2440 | 2.1218 | O3 | 1.2440 | 2.1218 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | O3 | 117.044 |