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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-375.562987
Energy at 298.15K 
Nuclear repulsion energy173.187240
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3297 3297 7.03      
2 A' 1873 1873 70.01      
3 A' 1412 1412 139.17      
4 A' 1313 1313 182.59      
5 A' 1205 1205 140.00      
6 A' 954 954 63.33      
7 A' 634 634 3.57      
8 A' 493 493 2.59      
9 A' 235 235 5.27      
10 A" 799 799 29.96      
11 A" 583 583 1.11      
12 A" 316 316 5.71      

Unscaled Zero Point Vibrational Energy (zpe) 6556.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6556.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G** Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
C2 -0.700 -0.694 0.000
F3 1.311 0.510 0.000
F4 -0.568 1.624 0.000
F5 -0.079 -1.881 0.000
H6 -1.779 -0.713 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32711.31321.31832.31632.1170
C21.32712.34382.32131.33961.0798
F31.31322.34382.18382.76633.3238
F41.31832.32132.18383.53872.6323
F52.31631.33962.76633.53872.0625
H62.11701.07983.32382.63232.0625

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.590 C1 C2 H6 122.849
C2 C1 F3 125.161 C2 C1 F4 122.674
F3 C1 F4 112.164 F5 C2 H6 116.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability