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 | -756.874372 |
Energy at 298.15K | -756.875481 |
HF Energy | -756.342906 |
Nuclear repulsion energy | 123.866122 |
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 | 1301 | 1238 | 83.04 | |||
2 | Σ | 640 | 609 | 2.69 | |||
3 | Π | 217 | 206 | 2.60 | |||
3 | Π | 217 | 206 | 2.60 |
B |
---|
0.12764 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 1.451 |
P2 | 0.000 | 0.000 | -0.435 |
O3 | 0.000 | 0.000 | -1.904 |
P1 | P2 | O3 | |
---|---|---|---|
P1 | 1.8862 | 3.3549 | P2 | 1.8862 | 1.4688 | O3 | 3.3549 | 1.4688 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | P2 | O3 | 180.000 |