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All results from a given calculation for CHFCHClz ((Z)-1-Chloro-2-fluoroethene)

using model chemistry: QCISD(T)/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(T)/6-31G*
 hartrees
Energy at 0K-636.377936
Energy at 298.15K-636.380158
HF Energy-635.775963
Nuclear repulsion energy144.467177
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(T)/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' 3260 3128        
2 A' 3232 3100        
3 A' 1726 1656        
4 A' 1391 1335        
5 A' 1278 1226        
6 A' 1096 1052        
7 A' 827 793        
8 A' 661 634        
9 A' 199 191        
10 A" 851 816        
11 A" 756 725        
12 A" 441 423        

Unscaled Zero Point Vibrational Energy (zpe) 7858.9 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 7539.1 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(T)/6-31G*
ABC
0.54076 0.12283 0.10010

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.877 0.000
C2 1.257 0.423 0.000
Cl3 -1.381 -0.163 0.000
F4 1.556 -0.892 0.000
H5 -0.208 1.942 0.000
H6 2.132 1.069 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.33691.72882.35611.08542.1405
C21.33692.70261.34872.11081.0873
Cl31.72882.70263.02592.41033.7226
F42.35611.34873.02593.33852.0443
H51.08542.11082.41033.33852.4972
H62.14051.08733.72262.04432.4972

picture of (Z)-1-Chloro-2-fluoroethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 122.641 C1 C2 H6 123.677
C2 C1 Cl3 123.152 C2 C1 H5 120.886
Cl3 C1 H5 115.961 F4 C2 H6 113.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability