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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-636.575171
Energy at 298.15K-636.577493
HF Energy-635.849892
Nuclear repulsion energy149.374524
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=FULL/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' 3352 3180 0.34      
2 A' 3236 3069 4.86      
3 A' 1718 1630 147.40      
4 A' 1424 1351 4.03      
5 A' 1226 1163 208.98      
6 A' 971 921 32.64      
7 A' 719 682 43.03      
8 A' 442 419 2.03      
9 A' 381 362 0.06      
10 A" 833 790 67.78      
11 A" 735 697 0.20      
12 A" 535 508 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 7785.9 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7385.7 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=FULL/6-311G**
ABC
0.35540 0.16962 0.11482

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.449 0.000
C2 -1.023 1.298 0.000
F3 1.267 0.851 0.000
Cl4 -0.142 -1.261 0.000
H5 -0.820 2.360 0.000
H6 -2.038 0.934 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32911.32971.71642.07962.0946
C21.32912.33312.70681.08141.0787
F31.32972.33312.53972.57553.3063
Cl41.71642.70682.53973.68462.9005
H52.07961.08142.57553.68461.8760
H62.09461.07873.30632.90051.8760

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 118.892 C1 C2 H6 120.545
C2 C1 F3 122.689 C2 C1 Cl4 124.960
F3 C1 Cl4 112.351 H5 C2 H6 120.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability