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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-375.353961
Energy at 298.15K-375.355724
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=FULL/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' 3366 3145 7.00      
2 A' 1872 1749 60.65      
3 A' 1419 1326 112.88      
4 A' 1321 1234 175.26      
5 A' 1205 1126 121.21      
6 A' 951 888 54.62      
7 A' 622 581 3.22      
8 A' 482 450 2.38      
9 A' 225 210 4.62      
10 A" 775 724 27.24      
11 A" 559 522 2.79      
12 A" 311 291 4.92      

Unscaled Zero Point Vibrational Energy (zpe) 6553.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6123.6 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=FULL/6-31G**
ABC
0.34929 0.12801 0.09368

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
C2 -0.712 -0.687 0.000
F3 1.323 0.491 0.000
F4 -0.560 1.638 0.000
F5 -0.089 -1.883 0.000
H6 -1.787 -0.700 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32771.32391.32852.31912.1162
C21.32772.35112.32981.34951.0744
F31.32392.35112.20512.76243.3296
F41.32852.32982.20513.55322.6405
F52.31911.34952.76243.55322.0693
H62.11621.07443.32962.64052.0693

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.044 C1 C2 H6 123.176
C2 C1 F3 124.919 C2 C1 F4 122.602
F3 C1 F4 112.479 F5 C2 H6 116.780
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability