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

using model chemistry: MP2=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-636.046569
Energy at 298.15K-636.048750
HF Energy-635.691265
Nuclear repulsion energy143.826384
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/6-31G
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' 3335 3169 0.01      
2 A' 3225 3064 3.59      
3 A' 1706 1621 100.50      
4 A' 1474 1401 0.84      
5 A' 1193 1134 152.30      
6 A' 942 895 41.62      
7 A' 638 606 42.14      
8 A' 405 385 1.53      
9 A' 352 335 0.80      
10 A" 908 862 80.01      
11 A" 731 694 1.90      
12 A" 488 464 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 7698.6 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 7314.5 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 MP2=FULL/6-31G
ABC
0.33588 0.15487 0.10600

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.484 0.000
C2 -0.984 1.388 0.000
F3 1.351 0.842 0.000
Cl4 -0.205 -1.314 0.000
H5 -0.743 2.447 0.000
H6 -2.023 1.081 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.33651.39701.80992.09852.1095
C21.33652.39792.81251.08571.0834
F31.39702.39792.65822.63803.3823
Cl41.80992.81252.65823.79923.0073
H52.09851.08572.63803.79921.8719
H62.10951.08343.38233.00731.8719

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 119.722 C1 C2 H6 120.966
C2 C1 F3 122.608 C2 C1 Cl4 126.071
F3 C1 Cl4 111.322 H5 C2 H6 119.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability