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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-375.349037
Energy at 298.15K-375.350769
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/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' 3302 3144 5.67      
2 A' 1884 1794 57.01      
3 A' 1419 1351 118.25      
4 A' 1316 1253 161.87      
5 A' 1198 1141 119.92      
6 A' 950 904 58.38      
7 A' 620 590 3.48      
8 A' 480 458 2.62      
9 A' 227 216 4.87      
10 A" 771 734 27.09      
11 A" 539 513 2.74      
12 A" 308 293 5.96      

Unscaled Zero Point Vibrational Energy (zpe) 6506.2 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 6195.9 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/6-31G*
ABC
0.34855 0.12772 0.09347

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
C2 -0.716 -0.685 0.000
F3 1.325 0.490 0.000
F4 -0.556 1.642 0.000
F5 -0.092 -1.885 0.000
H6 -1.797 -0.709 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32761.32611.33092.31942.1293
C21.32762.35472.33261.35221.0818
F31.32612.35472.20602.76473.3443
F41.33092.33262.20603.55712.6584
F52.31941.35222.76473.55712.0717
H62.12931.08183.34432.65842.0717

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 119.879 C1 C2 H6 123.885
C2 C1 F3 125.080 C2 C1 F4 122.669
F3 C1 F4 112.252 F5 C2 H6 116.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability