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 | -491.877272 |
Energy at 298.15K | -491.878419 |
HF Energy | -491.877272 |
Nuclear repulsion energy | 97.928770 |
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 | 1057 | 1024 | 2.93 | |||
2 | A1 | 383 | 370 | 24.14 | |||
3 | B2 | 1302 | 1261 | 80.87 |
A | B | C |
---|---|---|
3.10671 | 0.28319 | 0.25953 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.294 |
O2 | 0.000 | 1.358 | -0.275 |
O3 | 0.000 | -1.358 | -0.275 |
P1 | O2 | O3 | |
---|---|---|---|
P1 | 1.4721 | 1.4721 | O2 | 1.4721 | 2.7156 | O3 | 1.4721 | 2.7156 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | O3 | 134.543 |