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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-373.091068
Energy at 298.15K-373.092819
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/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3272 3171 2.60      
2 A' 1836 1780 35.86      
3 A' 1418 1375 54.49      
4 A' 1308 1268 100.93      
5 A' 1174 1138 83.27      
6 A' 913 885 37.66      
7 A' 599 580 3.21      
8 A' 463 449 3.86      
9 A' 223 216 6.24      
10 A" 855 828 30.13      
11 A" 566 549 3.07      
12 A" 306 297 9.00      

Unscaled Zero Point Vibrational Energy (zpe) 6466.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6267.4 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/3-21G
ABC
0.33329 0.12310 0.08990

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
C2 -0.707 -0.689 0.000
F3 1.356 0.516 0.000
F4 -0.591 1.660 0.000
F5 -0.095 -1.930 0.000
H6 -1.787 -0.679 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32731.35861.36112.36642.1051
C21.32732.38932.35241.38341.0802
F31.35862.38932.25852.84473.3625
F41.36112.35242.25853.62462.6268
F52.36641.38342.84473.62462.1043
H62.10511.08023.36252.62682.1043

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 121.599 C1 C2 H6 121.604
C2 C1 F3 125.634 C2 C1 F4 122.085
F3 C1 F4 112.281 F5 C2 H6 116.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability