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 | -756.669676 |
Energy at 298.15K | -756.670823 |
HF Energy | -756.286358 |
Nuclear repulsion energy | 126.491654 |
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 | 1387 | 1289 | 201.65 | |||
2 | Σ | 719 | 668 | 1.16 | |||
3 | Π | 216 | 201 | 7.40 | |||
3 | Π | 216 | 201 | 7.40 |
B |
---|
0.13321 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 1.436 |
P2 | 0.000 | 0.000 | -0.430 |
O3 | 0.000 | 0.000 | -1.887 |
P1 | P2 | O3 | |
---|---|---|---|
P1 | 1.8658 | 3.3233 | P2 | 1.8658 | 1.4575 | O3 | 3.3233 | 1.4575 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | P2 | O3 | 180.000 |