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All results from a given calculation for C2HF3 (Trifluoroethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G
 hartrees
Energy at 0K-373.082924
Energy at 298.15K-373.084704
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/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' 3327 3177 3.09      
2 A' 1830 1747 45.21      
3 A' 1427 1363 53.54      
4 A' 1314 1254 115.09      
5 A' 1182 1128 96.45      
6 A' 920 878 37.97      
7 A' 605 578 2.81      
8 A' 468 447 3.40      
9 A' 223 213 6.04      
10 A" 858 819 35.07      
11 A" 584 558 3.19      
12 A" 311 297 7.88      

Unscaled Zero Point Vibrational Energy (zpe) 6524.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6229.2 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/3-21G
ABC
0.33408 0.12313 0.08997

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
C2 -0.704 -0.690 0.000
F3 1.354 0.519 0.000
F4 -0.593 1.658 0.000
F5 -0.094 -1.931 0.000
H6 -1.781 -0.677 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6
C11.32671.35711.35952.36712.0987
C21.32672.38762.35051.38271.0763
F31.35712.38762.25562.84643.3553
F41.35952.35052.25563.62322.6193
F52.36711.38272.84643.62322.1016
H62.09871.07633.35532.61932.1016

picture of Trifluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 121.755 C1 C2 H6 121.348
C2 C1 F3 125.654 C2 C1 F4 122.091
F3 C1 F4 112.255 F5 C2 H6 116.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability