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 | -596.873509 |
Energy at 298.15K | -596.874207 |
HF Energy | -596.379767 |
Nuclear repulsion energy | 112.780182 |
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 | 855 | 794 | 81.17 | |||
2 | A1 | 362 | 336 | 9.49 | |||
3 | B2 | 832 | 773 | 138.01 |
A | B | C |
---|---|---|
0.88227 | 0.30220 | 0.22510 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.555 |
F2 | 0.000 | 1.212 | -0.494 |
F3 | 0.000 | -1.212 | -0.494 |
S1 | F2 | F3 | |
---|---|---|---|
S1 | 1.6027 | 1.6027 | F2 | 1.6027 | 2.4233 | F3 | 1.6027 | 2.4233 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 98.229 |