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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-375.233131
Energy at 298.15K 
Nuclear repulsion energy173.898438
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 CID/6-31G*
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' 3407 3147 7.18      
2 A' 1978 1827 74.59      
3 A' 1480 1367 138.96      
4 A' 1370 1266 183.69      
5 A' 1248 1153 137.14      
6 A' 998 921 66.60      
7 A' 649 600 3.56      
8 A' 502 464 2.70      
9 A' 237 219 5.36      
10 A" 846 781 30.89      
11 A" 607 560 2.31      
12 A" 326 301 6.99      

Unscaled Zero Point Vibrational Energy (zpe) 6823.8 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 6303.1 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 CID/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G* Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.428 0.000
C2 -0.706 -0.679 0.000
F3 1.311 0.490 0.000
F4 -0.551 1.624 0.000
F5 -0.092 -1.869 0.000
H6 -1.779 -0.699 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.31321.31201.31652.29882.1062
C21.31322.33052.30851.33861.0737
F31.31202.33052.17982.74373.3104
F41.31652.30852.17983.52292.6278
F52.29881.33862.74373.52292.0533
H62.10621.07373.31042.62782.0533

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.197 C1 C2 H6 123.555
C2 C1 F3 125.180 C2 C1 F4 122.768
F3 C1 F4 112.052 F5 C2 H6 116.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability