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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-636.385801
Energy at 298.15K-636.388061
HF Energy-635.788623
Nuclear repulsion energy144.918328
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/6-31+G**
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' 3336 3133 4.08      
2 A' 3314 3112 9.40      
3 A' 1729 1624 56.79      
4 A' 1391 1306 24.48      
5 A' 1280 1202 23.12      
6 A' 1086 1020 103.23      
7 A' 838 787 19.12      
8 A' 669 629 18.76      
9 A' 200 188 1.69      
10 A" 875 821 0.02      
11 A" 762 716 53.66      
12 A" 450 423 8.40      

Unscaled Zero Point Vibrational Energy (zpe) 7964.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7480.6 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/6-31+G**
ABC
0.54678 0.12315 0.10051

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.867 0.000
C2 1.255 0.418 0.000
Cl3 -1.379 -0.152 0.000
F4 1.553 -0.901 0.000
H5 -0.190 1.928 0.000
H6 2.124 1.057 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.33261.71452.35271.07742.1321
C21.33262.69451.35212.08931.0785
Cl31.71452.69453.02532.39553.7052
F42.35271.35213.02533.32202.0392
H51.07742.08932.39553.32202.4720
H62.13211.07853.70522.03922.4720

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 122.410 C1 C2 H6 123.996
C2 C1 Cl3 123.843 C2 C1 H5 119.837
Cl3 C1 H5 116.320 F4 C2 H6 113.594
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability