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 | 2A1 |
hartrees | |
---|---|
Energy at 0K | -491.166235 |
Energy at 298.15K | -491.167381 |
Nuclear repulsion energy | 97.134115 |
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 | 1023 | 992 | ||||
2 | A1 | 378 | 367 | ||||
3 | B2 | 1476 | 1430 |
A | B | C |
---|---|---|
3.33505 | 0.27498 | 0.25403 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.293 |
O2 | 0.000 | 1.384 | -0.274 |
O3 | 0.000 | -1.384 | -0.274 |
P1 | O2 | O3 | |
---|---|---|---|
P1 | 1.4959 | 1.4959 | O2 | 1.4959 | 2.7687 | O3 | 1.4959 | 2.7687 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | O3 | 135.472 |