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

using model chemistry: MP4=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 MP4=FULL/3-21G
 hartrees
Energy at 0K-633.012178
Energy at 298.15K-633.014360
HF Energy-632.624069
Nuclear repulsion energy141.002582
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 MP4=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' 3279 3209        
2 A' 3204 3136        
3 A' 1699 1663        
4 A' 1397 1368        
5 A' 1267 1240        
6 A' 1055 1033        
7 A' 751 735        
8 A' 594 581        
9 A' 188 184        
10 A" 940 920        
11 A" 775 759        
12 A" 441 431        

Unscaled Zero Point Vibrational Energy (zpe) 7794.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7629.3 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 MP4=FULL/3-21G
ABC
0.49263 0.11973 0.09632

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.942 0.000
C2 1.258 0.504 0.000
Cl3 -1.399 -0.255 0.000
F4 1.601 -0.834 0.000
H5 -0.283 1.985 0.000
H6 2.110 1.178 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.33181.84132.39101.08082.1229
C21.33182.76341.38152.13701.0862
Cl31.84132.76343.05572.50273.7903
F42.39101.38153.05573.39062.0754
H51.08082.13702.50273.39062.5251
H62.12291.08623.79032.07542.5251

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 123.571 C1 C2 H6 122.472
C2 C1 Cl3 120.273 C2 C1 H5 124.362
Cl3 C1 H5 115.365 F4 C2 H6 113.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability