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 | -225.105824 |
Energy at 298.15K | |
HF Energy | -224.908862 |
Nuclear repulsion energy | 63.965542 |
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 | 896 | 896 | 0.35 | |||
2 | A1 | 584 | 584 | 6.40 | |||
3 | B2 | 1128 | 1128 | 11.64 |
A | B | C |
---|---|---|
3.07575 | 0.38694 | 0.34370 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.478 |
O2 | 0.000 | 1.167 | -0.239 |
O3 | 0.000 | -1.167 | -0.239 |
O1 | O2 | O3 | |
---|---|---|---|
O1 | 1.3696 | 1.3696 | O2 | 1.3696 | 2.3340 | O3 | 1.3696 | 2.3340 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | O1 | O3 | 116.872 |