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 | -540.068572 |
Energy at 298.15K | |
HF Energy | -539.621563 |
Nuclear repulsion energy | 106.435904 |
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 | 888 | 838 | 110.28 | |||
2 | A1 | 350 | 331 | 11.87 | |||
3 | B2 | 885 | 836 | 158.80 |
A | B | C |
---|---|---|
0.89811 | 0.29861 | 0.22410 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.572 |
F2 | 0.000 | 1.219 | -0.477 |
F3 | 0.000 | -1.219 | -0.477 |
P1 | F2 | F3 | |
---|---|---|---|
P1 | 1.6080 | 1.6080 | F2 | 1.6080 | 2.4378 | F3 | 1.6080 | 2.4378 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | P1 | F3 | 98.580 |