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 | -224.984085 |
Energy at 298.15K | -224.985088 |
HF Energy | -224.276964 |
Nuclear repulsion energy | 69.873819 |
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 | 1277 | 1209 | 0.00 | |||
2 | A1 | 762 | 722 | 6.42 | |||
3 | B2 | 1063 | 1007 | 347.30 |
A | B | C |
---|---|---|
3.72320 | 0.45996 | 0.40939 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.427 |
O2 | 0.000 | 1.060 | -0.213 |
O3 | 0.000 | -1.060 | -0.213 |
O1 | O2 | O3 | |
---|---|---|---|
O1 | 1.2383 | 1.2383 | O2 | 1.2383 | 2.1203 | O3 | 1.2383 | 2.1203 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | O3 | 117.775 |