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

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-636.541073
Energy at 298.15K-636.543296
HF Energy-635.869777
Nuclear repulsion energy148.372262
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 QCISD(T)/TZVP
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' 3312 3190        
2 A' 3204 3086        
3 A' 1702 1640        
4 A' 1427 1375        
5 A' 1207 1162        
6 A' 962 926        
7 A' 695 670        
8 A' 432 416        
9 A' 372 359        
10 A" 771 742        
11 A" 710 684        
12 A" 486 468        

Unscaled Zero Point Vibrational Energy (zpe) 7639.7 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 7358.6 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 QCISD(T)/TZVP
ABC
0.35427 0.16615 0.11310

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.456 0.000
C2 -1.009 1.321 0.000
F3 1.279 0.848 0.000
Cl4 -0.155 -1.274 0.000
H5 -0.801 2.382 0.000
H6 -2.030 0.971 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32871.33771.73662.08542.0941
C21.32872.33622.73141.08141.0790
F31.33772.33622.56072.58393.3110
Cl41.73662.73142.56073.71202.9249
H52.08541.08142.58393.71201.8711
H62.09411.07903.31102.92491.8711

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 119.484 C1 C2 H6 120.503
C2 C1 F3 122.363 C2 C1 Cl4 125.488
F3 C1 Cl4 112.149 H5 C2 H6 120.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability