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

using model chemistry: MP4/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311+G(3df,2p)
 hartrees
Energy at 0K-636.695175
Energy at 298.15K-636.697416
HF Energy-635.875306
Nuclear repulsion energy145.119241
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 MP4/6-311+G(3df,2p)
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' 3239 3057        
2 A' 3215 3034        
3 A' 1685 1590        
4 A' 1355 1279        
5 A' 1253 1183        
6 A' 1071 1011        
7 A' 820 774        
8 A' 663 626        
9 A' 195 184        
10 A" 872 823        
11 A" 749 707        
12 A" 450 424        

Unscaled Zero Point Vibrational Energy (zpe) 7782.8 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 7345.4 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 MP4/6-311+G(3df,2p)
ABC
0.55134 0.12314 0.10066

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.867 0.000
C2 1.254 0.414 0.000
Cl3 -1.379 -0.158 0.000
F4 1.555 -0.888 0.000
H5 -0.189 1.931 0.000
H6 2.120 1.063 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.33331.71822.34481.08102.1292
C21.33332.69461.33672.09421.0825
Cl31.71822.69463.02342.40403.7063
F42.34481.33673.02343.31542.0322
H51.08102.09422.40403.31542.4673
H62.12921.08253.70632.03222.4673

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 122.849 C1 C2 H6 123.281
C2 C1 Cl3 123.533 C2 C1 H5 119.950
Cl3 C1 H5 116.517 F4 C2 H6 113.870
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability