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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: CCSD(T)/6-31G*

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(T)/6-31G*
 hartrees
Energy at 0K-375.366643
Energy at 298.15K 
Nuclear repulsion energy171.816207
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(T)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3281 3156        
2 A' 1849 1779        
3 A' 1408 1355        
4 A' 1306 1256        
5 A' 1189 1144        
6 A' 940 904        
7 A' 613 590        
8 A' 476 458        
9 A' 224 215        
10 A" 744 716        
11 A" 514 494        
12 A" 303 291        

Unscaled Zero Point Vibrational Energy (zpe) 6422.6 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 6179.2 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(T)/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G* Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.435 0.000
C2 -0.717 -0.689 0.000
F3 1.326 0.491 0.000
F4 -0.560 1.644 0.000
F5 -0.088 -1.887 0.000
H6 -1.801 -0.713 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.33301.32771.33272.32392.1356
C21.33302.36012.33821.35381.0834
F31.32772.36012.21062.76783.3512
F41.33272.33822.21063.56302.6643
F52.32391.35382.76783.56302.0760
H62.13561.08343.35122.66432.0760

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 119.749 C1 C2 H6 123.877
C2 C1 F3 125.006 C2 C1 F4 122.602
F3 C1 F4 112.392 F5 C2 H6 116.373
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability