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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-375.559294
Energy at 298.15K-375.561118
Nuclear repulsion energy 
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 MP2/6-31G(2df,p)
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' 3315 3131 8.78      
2 A' 1863 1759 63.59      
3 A' 1420 1341 130.42      
4 A' 1322 1249 163.30      
5 A' 1212 1145 107.42      
6 A' 960 906 47.68      
7 A' 634 599 3.34      
8 A' 494 466 1.87      
9 A' 226 213 4.01      
10 A" 781 738 27.28      
11 A" 598 565 1.39      
12 A" 317 300 3.71      

Unscaled Zero Point Vibrational Energy (zpe) 6570.5 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 6205.8 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 MP2/6-31G(2df,p)
ABC
0.35734 0.12942 0.09501

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.435 0.000
C2 -0.698 -0.693 0.000
F3 1.305 0.507 0.000
F4 -0.564 1.619 0.000
F5 -0.079 -1.875 0.000
H6 -1.776 -0.709 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32611.30751.31142.31042.1121
C21.32612.33542.31541.33411.0777
F31.30752.33542.17482.75463.3124
F41.31142.31542.17483.52672.6244
F52.31041.33412.75463.52672.0585
H62.11211.07773.31242.62442.0585

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.576 C1 C2 H6 122.632
C2 C1 F3 124.940 C2 C1 F4 122.775
F3 C1 F4 112.285 F5 C2 H6 116.792
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability