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 | -596.537075 |
Energy at 298.15K | -596.537584 |
HF Energy | -596.211995 |
Nuclear repulsion energy | 103.375849 |
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 | 738 | 701 | 21.84 | |||
2 | A1 | 263 | 250 | 9.22 | |||
3 | B2 | 745 | 708 | 46.75 |
A | B | C |
---|---|---|
0.75513 | 0.25128 | 0.18854 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.600 |
F2 | 0.000 | 1.329 | -0.534 |
F3 | 0.000 | -1.329 | -0.534 |
S1 | F2 | F3 | |
---|---|---|---|
S1 | 1.7468 | 1.7468 | F2 | 1.7468 | 2.6575 | F3 | 1.7468 | 2.6575 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 99.047 |