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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-636.520826
Energy at 298.15K-636.523088
HF Energy-635.848971
Nuclear repulsion energy148.544433
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 MP4/6-311G**
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' 3307 3207        
2 A' 3197 3100        
3 A' 1692 1641        
4 A' 1416 1373        
5 A' 1208 1171        
6 A' 961 931        
7 A' 701 680        
8 A' 432 419        
9 A' 372 361        
10 A" 813 789        
11 A" 719 697        
12 A" 513 497        

Unscaled Zero Point Vibrational Energy (zpe) 7665.0 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 7432.8 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 MP4/6-311G**
ABC
0.35210 0.16749 0.11350

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.452 0.000
C2 -1.026 1.308 0.000
F3 1.274 0.856 0.000
Cl4 -0.143 -1.269 0.000
H5 -0.824 2.373 0.000
H6 -2.046 0.945 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.33581.33631.72772.09022.1042
C21.33582.34402.72391.08451.0822
F31.33632.34402.55442.58943.3208
Cl41.72772.72392.55443.70562.9192
H52.09021.08452.58943.70561.8793
H62.10421.08223.32082.91921.8793

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 119.087 C1 C2 H6 120.608
C2 C1 F3 122.620 C2 C1 Cl4 125.048
F3 C1 Cl4 112.332 H5 C2 H6 120.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability