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 | -756.831364 |
Energy at 298.15K | -756.832426 |
HF Energy | -756.303796 |
Nuclear repulsion energy | 124.086870 |
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 | 1233 | 154.59 | |||
2 | Σ | 673 | 637 | 4.08 | |||
3 | Π | 194 | 184 | 4.17 | |||
3 | Π | 194 | 184 | 4.17 |
B |
---|
0.12818 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 1.464 |
P2 | 0.000 | 0.000 | -0.438 |
O3 | 0.000 | 0.000 | -1.923 |
P1 | P2 | O3 | |
---|---|---|---|
P1 | 1.9024 | 3.3876 | P2 | 1.9024 | 1.4852 | O3 | 3.3876 | 1.4852 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | P2 | O3 | 180.000 |