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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-636.717639
Energy at 298.15K-636.719942
HF Energy-635.885237
Nuclear repulsion energy145.983773
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/cc-pVTZ
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' 3302 3135 6.16      
2 A' 3267 3102 7.18      
3 A' 1731 1644 59.08      
4 A' 1382 1313 20.03      
5 A' 1281 1216 36.62      
6 A' 1101 1045 78.87      
7 A' 836 793 16.31      
8 A' 676 641 18.86      
9 A' 198 188 1.35      
10 A" 906 860 0.22      
11 A" 778 738 42.80      
12 A" 468 444 7.42      

Unscaled Zero Point Vibrational Energy (zpe) 7962.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7559.6 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/cc-pVTZ
ABC
0.55703 0.12465 0.10186

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.864 0.000
C2 1.245 0.412 0.000
Cl3 -1.371 -0.159 0.000
F4 1.547 -0.881 0.000
H5 -0.187 1.919 0.000
H6 2.099 1.064 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.32421.71042.33231.07132.1082
C21.32422.67721.32842.07861.0741
Cl31.71042.67723.00602.39103.6786
F42.33231.32843.00603.29372.0218
H51.07132.07862.39103.29372.4407
H62.10821.07413.67862.02182.4407

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 123.105 C1 C2 H6 122.706
C2 C1 Cl3 123.321 C2 C1 H5 120.022
Cl3 C1 H5 116.657 F4 C2 H6 114.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability