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

using model chemistry: MP4=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-636.519443
Energy at 298.15K-636.521661
HF Energy-635.824461
Nuclear repulsion energy147.426490
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 MP4=FULL/aug-cc-pVDZ
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 3230        
2 A' 3195 3116        
3 A' 1683 1642        
4 A' 1391 1357        
5 A' 1166 1137        
6 A' 930 907        
7 A' 690 673        
8 A' 421 411        
9 A' 361 352        
10 A" 834 813        
11 A" 706 689        
12 A" 496 484        

Unscaled Zero Point Vibrational Energy (zpe) 7592.4 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 7404.1 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 MP4=FULL/aug-cc-pVDZ
ABC
0.34617 0.16533 0.11189

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.452 0.000
C2 -1.000 1.350 0.000
F3 1.306 0.824 0.000
Cl4 -0.174 -1.274 0.000
H5 -0.762 2.415 0.000
H6 -2.036 1.010 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.34371.35751.73432.10622.1107
C21.34372.36462.75021.09191.0899
F31.35752.36462.56682.60923.3462
Cl41.73432.75022.56683.73562.9464
H52.10621.09192.60923.73561.8962
H62.11071.08993.34622.94641.8962

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 119.348 C1 C2 H6 119.935
C2 C1 F3 122.176 C2 C1 Cl4 126.166
F3 C1 Cl4 111.658 H5 C2 H6 120.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability