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 | -597.329138 |
Energy at 298.15K | -597.329838 |
HF Energy | -596.430410 |
Nuclear repulsion energy | 113.703206 |
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 | 858 | 858 | 85.02 | |||
2 | A1 | 360 | 360 | 4.42 | |||
3 | B2 | 832 | 832 | 151.07 |
A | B | C |
---|---|---|
0.88717 | 0.30905 | 0.22921 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.554 |
F2 | 0.000 | 1.198 | -0.492 |
F3 | 0.000 | -1.198 | -0.492 |
S1 | F2 | F3 | |
---|---|---|---|
S1 | 1.5906 | 1.5906 | F2 | 1.5906 | 2.3963 | F3 | 1.5906 | 2.3963 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 97.750 |