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All results from a given calculation for C2H2ClF (1-chloro-1-fluoroethylene)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-636.560081
Energy at 298.15K-636.562395
HF Energy-635.845937
Nuclear repulsion energy149.323161
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/6-311G*
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' 3346 3169 0.27      
2 A' 3231 3060 4.47      
3 A' 1722 1631 145.90      
4 A' 1437 1361 3.70      
5 A' 1235 1170 208.28      
6 A' 982 930 36.70      
7 A' 719 681 43.65      
8 A' 442 419 1.92      
9 A' 382 362 0.03      
10 A" 829 785 78.75      
11 A" 737 698 0.14      
12 A" 534 505 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 7797.4 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7384.9 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=FULL/6-311G*
ABC
0.35501 0.16954 0.11474

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 -1.022 1.299 0.000
F3 1.269 0.850 0.000
Cl4 -0.143 -1.262 0.000
H5 -0.823 2.362 0.000
H6 -2.038 0.938 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32881.33041.71732.08202.0960
C21.32882.33402.70751.08151.0790
F31.33042.33402.54022.58063.3082
Cl41.71732.70752.54023.68712.9036
H52.08201.08152.58063.68711.8727
H62.09601.07903.30822.90361.8727

picture of 1-chloro-1-fluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 119.134 C1 C2 H6 120.685
C2 C1 F3 122.733 C2 C1 Cl4 124.973
F3 C1 Cl4 112.294 H5 C2 H6 120.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability