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

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-636.362178
Energy at 298.15K-636.364430
HF Energy-635.788445
Nuclear repulsion energy144.767170
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 MP2/6-31+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' 3333 3135 4.07      
2 A' 3311 3115 9.39      
3 A' 1726 1623 56.65      
4 A' 1388 1306 24.74      
5 A' 1278 1202 22.78      
6 A' 1084 1020 103.31      
7 A' 837 787 19.38      
8 A' 668 628 18.80      
9 A' 200 188 1.69      
10 A" 867 816 0.02      
11 A" 759 714 53.62      
12 A" 447 421 8.40      

Unscaled Zero Point Vibrational Energy (zpe) 7949.0 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 7476.9 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 MP2/6-31+G**
ABC
0.54559 0.12291 0.10031

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.868 0.000
C2 1.256 0.419 0.000
Cl3 -1.380 -0.153 0.000
F4 1.554 -0.902 0.000
H5 -0.191 1.929 0.000
H6 2.126 1.058 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.33401.71632.35511.07842.1346
C21.33402.69741.35372.09181.0794
Cl31.71632.69743.02832.39743.7092
F42.35511.35373.02833.32552.0412
H51.07842.09182.39743.32552.4755
H62.13461.07943.70922.04122.4755

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 122.388 C1 C2 H6 124.030
C2 C1 Cl3 123.850 C2 C1 H5 119.872
Cl3 C1 H5 116.278 F4 C2 H6 113.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability