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

using model chemistry: MP4/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-636.707628
Energy at 298.15K-636.709904
HF Energy-635.886164
Nuclear repulsion energy148.943322
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/cc-pVTZ
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' 3305 3203        
2 A' 3196 3097        
3 A' 1692 1640        
4 A' 1409 1366        
5 A' 1208 1171        
6 A' 959 930        
7 A' 698 676        
8 A' 431 417        
9 A' 367 356        
10 A" 839 813        
11 A" 722 700        
12 A" 525 509        

Unscaled Zero Point Vibrational Energy (zpe) 7674.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7438.5 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/cc-pVTZ
ABC
0.35412 0.16836 0.11411

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
C2 -1.015 1.313 0.000
F3 1.275 0.844 0.000
Cl4 -0.150 -1.265 0.000
H5 -0.809 2.373 0.000
H6 -2.030 0.951 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.33041.33361.72492.08332.0905
C21.33042.33782.71961.07991.0776
F31.33362.33782.54512.58483.3071
Cl41.72492.71962.54513.69742.9069
H52.08331.07992.58483.69741.8742
H62.09051.07763.30712.90691.8742

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 119.250 C1 C2 H6 120.130
C2 C1 F3 122.704 C2 C1 Cl4 125.285
F3 C1 Cl4 112.012 H5 C2 H6 120.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability