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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-633.165875
Energy at 298.15K-633.168178
HF Energy-632.734794
Nuclear repulsion energy147.105464
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 MP2/3-21G*
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' 3338 3175 0.26      
2 A' 3235 3077 4.45      
3 A' 1710 1627 99.56      
4 A' 1506 1433 1.39      
5 A' 1239 1178 148.74      
6 A' 988 940 27.23      
7 A' 668 636 49.11      
8 A' 422 402 1.04      
9 A' 379 360 0.55      
10 A" 925 880 88.41      
11 A" 750 713 0.88      
12 A" 539 512 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 7849.1 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7466.8 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 MP2/3-21G*
ABC
0.34012 0.16576 0.11145

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.461 0.000
C2 -1.033 1.299 0.000
F3 1.311 0.867 0.000
Cl4 -0.158 -1.274 0.000
H5 -0.860 2.367 0.000
H6 -2.047 0.926 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32981.37201.74262.09022.0987
C21.32982.38322.71731.08211.0796
F31.37202.38322.59662.63793.3577
Cl41.74262.71732.59663.70762.8995
H52.09021.08212.63793.70761.8664
H62.09871.07963.35772.89951.8664

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 119.791 C1 C2 H6 120.810
C2 C1 F3 123.779 C2 C1 Cl4 123.808
F3 C1 Cl4 112.413 H5 C2 H6 119.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability