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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-375.427093
Energy at 298.15K-375.428905
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 QCISD/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' 3300 3166 5.98      
2 A' 1877 1801 65.48      
3 A' 1410 1352 136.15      
4 A' 1303 1250 179.79      
5 A' 1194 1146 131.45      
6 A' 944 905 62.50      
7 A' 628 603 3.46      
8 A' 488 468 2.44      
9 A' 229 219 4.92      
10 A" 792 760 26.17      
11 A" 582 558 1.36      
12 A" 315 302 5.41      

Unscaled Zero Point Vibrational Energy (zpe) 6529.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6264.7 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 QCISD/cc-pVDZ
ABC
0.35047 0.12692 0.09318

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.436 0.000
C2 -0.701 -0.701 0.000
F3 1.318 0.519 0.000
F4 -0.574 1.631 0.000
F5 -0.079 -1.894 0.000
H6 -1.790 -0.716 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.33551.32081.32502.33192.1292
C21.33552.35872.33491.34591.0900
F31.32082.35872.19402.78863.3450
F41.32502.33492.19403.55962.6435
F52.33191.34592.78863.55962.0780
H62.12921.09003.34502.64352.0780

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.841 C1 C2 H6 122.447
C2 C1 F3 125.238 C2 C1 F4 122.712
F3 C1 F4 112.050 F5 C2 H6 116.711
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability