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All results from a given calculation for C2H2ClF (1-chloro-1-fluoroethylene)

using model chemistry: B2PLYP=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-637.206734
Energy at 298.15K-637.209023
HF Energy-636.975679
Nuclear repulsion energy148.997846
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 B2PLYP=FULL/6-311G*
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' 3315 3315 0.08      
2 A' 3208 3208 2.58      
3 A' 1722 1722 156.73      
4 A' 1431 1431 3.80      
5 A' 1211 1211 206.10      
6 A' 972 972 45.03      
7 A' 697 697 51.67      
8 A' 436 436 1.24      
9 A' 377 377 0.03      
10 A" 848 848 73.30      
11 A" 731 731 0.29      
12 A" 529 529 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 7739.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7739.0 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 B2PLYP=FULL/6-311G*
ABC
0.35498 0.16831 0.11417

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.457 0.000
C2 -1.013 1.308 0.000
F3 1.274 0.845 0.000
Cl4 -0.149 -1.266 0.000
H5 -0.812 2.370 0.000
H6 -2.032 0.957 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32321.33151.73002.07842.0930
C21.32322.33352.71561.08081.0781
F31.33152.33352.54592.58453.3082
Cl41.73002.71562.54593.69652.9136
H52.07841.08082.58453.69651.8671
H62.09301.07813.30822.91361.8671

picture of 1-chloro-1-fluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 119.319 C1 C2 H6 120.958
C2 C1 F3 123.053 C2 C1 Cl4 125.075
F3 C1 Cl4 111.872 H5 C2 H6 119.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability