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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -272.408215 |
Energy at 298.15K | -272.408935 |
HF Energy | -272.001881 |
Nuclear repulsion energy | 69.002698 |
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 | 907 | 879 | 3.16 | |||
2 | A1 | 372 | 361 | 1.18 | |||
3 | B2 | 917 | 889 | 6.90 |
A | B | C |
---|---|---|
1.64474 | 0.32695 | 0.27273 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.661 |
F2 | 0.000 | 1.165 | -0.294 |
F3 | 0.000 | -1.165 | -0.294 |
O1 | F2 | F3 | |
---|---|---|---|
O1 | 1.5058 | 1.5058 | F2 | 1.5058 | 2.3298 | F3 | 1.5058 | 2.3298 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | O1 | F3 | 101.354 |
Electronic state