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 | -237.417442 |
Energy at 298.15K | -237.417226 |
HF Energy | -236.754546 |
Nuclear repulsion energy | 64.710257 |
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 | 1267 | 1267 | ||||
2 | A1 | 676 | 676 | ||||
3 | B2 | 1172 | 1172 |
A | B | C |
---|---|---|
2.94087 | 0.41709 | 0.36529 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.595 |
F2 | 0.000 | 1.031 | -0.198 |
F3 | 0.000 | -1.031 | -0.198 |
C1 | F2 | F3 | |
---|---|---|---|
C1 | 1.3009 | 1.3009 | F2 | 1.3009 | 2.0627 | F3 | 1.3009 | 2.0627 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | F3 | 104.901 |