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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -756.879174 |
Energy at 298.15K | -756.880297 |
HF Energy | -756.345859 |
Nuclear repulsion energy | 124.907855 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 1334 | 1256 | 140.44 | |||
2 | Σ | 682 | 642 | 2.29 | |||
3 | Π | 212 | 200 | 3.22 | |||
3 | Π | 212 | 200 | 3.22 |
B |
---|
0.12981 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 1.456 |
P2 | 0.000 | 0.000 | -0.438 |
O3 | 0.000 | 0.000 | -1.909 |
P1 | P2 | O3 | |
---|---|---|---|
P1 | 1.8933 | 3.3650 | P2 | 1.8933 | 1.4717 | O3 | 3.3650 | 1.4717 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | P2 | O3 | 180.000 |