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 | -237.336075 |
Energy at 298.15K | -237.335886 |
HF Energy | -236.755866 |
Nuclear repulsion energy | 65.502029 |
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 | 1335 | 1241 | 128.97 | |||
2 | A1 | 711 | 661 | 4.73 | |||
3 | B2 | 1240 | 1153 | 399.00 |
A | B | C |
---|---|---|
3.02078 | 0.42695 | 0.37408 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.587 |
F2 | 0.000 | 1.019 | -0.196 |
F3 | 0.000 | -1.019 | -0.196 |
C1 | F2 | F3 | |
---|---|---|---|
C1 | 1.2849 | 1.2849 | F2 | 1.2849 | 2.0388 | F3 | 1.2849 | 2.0388 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | F3 | 104.997 |