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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-375.332961
Energy at 298.15K-375.334730
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 MP3/6-31G*
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' 3334 3129 5.84      
2 A' 1903 1787 58.83      
3 A' 1440 1351 127.09      
4 A' 1333 1251 167.94      
5 A' 1215 1141 114.52      
6 A' 964 905 61.07      
7 A' 628 589 3.72      
8 A' 487 457 2.77      
9 A' 229 215 5.00      
10 A" 779 731 28.36      
11 A" 554 520 2.80      
12 A" 313 293 6.28      

Unscaled Zero Point Vibrational Energy (zpe) 6588.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 6184.3 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 MP3/6-31G*
ABC
0.35083 0.12843 0.09401

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.432 0.000
C2 -0.714 -0.684 0.000
F3 1.320 0.489 0.000
F4 -0.554 1.637 0.000
F5 -0.091 -1.879 0.000
H6 -1.793 -0.707 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32521.32161.32642.31322.1244
C21.32522.34852.32681.34781.0795
F31.32162.34852.19822.75703.3355
F41.32642.32682.19823.54682.6512
F52.31321.34782.75703.54682.0672
H62.12441.07953.33552.65122.0672

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 119.856 C1 C2 H6 123.801
C2 C1 F3 125.079 C2 C1 F4 122.692
F3 C1 F4 112.229 F5 C2 H6 116.344
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability