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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-375.417916
Energy at 298.15K-375.419756
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 CCD/cc-pVDZ
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' 3308 3165 5.73      
2 A' 1896 1814 65.71      
3 A' 1425 1364 143.40      
4 A' 1315 1258 187.06      
5 A' 1207 1155 120.60      
6 A' 954 912 64.25      
7 A' 634 606 3.79      
8 A' 492 471 2.62      
9 A' 230 220 5.09      
10 A" 804 769 26.39      
11 A" 593 567 1.30      
12 A" 318 304 5.85      

Unscaled Zero Point Vibrational Energy (zpe) 6588.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 6303.2 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 CCD/cc-pVDZ
ABC
0.35199 0.12739 0.09354

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.436 0.000
C2 -0.699 -0.700 0.000
F3 1.315 0.519 0.000
F4 -0.572 1.627 0.000
F5 -0.078 -1.891 0.000
H6 -1.788 -0.715 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.33331.31781.32212.32772.1264
C21.33332.35422.33061.34301.0895
F31.31782.35422.18892.78363.3398
F41.32212.33062.18893.55272.6390
F52.32771.34302.78363.55272.0754
H62.12641.08953.33982.63902.0754

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.858 C1 C2 H6 122.402
C2 C1 F3 125.240 C2 C1 F4 122.733
F3 C1 F4 112.028 F5 C2 H6 116.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability