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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-191.288726
Energy at 298.15K-191.290832
HF Energy-190.960882
Nuclear repulsion energy93.282115
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/LANL2DZ
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' 3319 3197 0.43      
2 A' 3193 3075 1.76      
3 A' 1654 1593 123.45      
4 A' 1447 1393 2.05      
5 A' 1161 1118 145.90      
6 A' 899 866 63.17      
7 A' 628 605 34.13      
8 A' 394 380 1.98      
9 A' 343 331 1.33      
10 A" 872 840 93.07      
11 A" 721 695 0.33      
12 A" 473 455 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7552.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 7273.4 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/LANL2DZ
ABC
0.32971 0.15442 0.10516

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.475 0.000
C2 -0.980 1.407 0.000
F3 1.371 0.828 0.000
Cl4 -0.218 -1.313 0.000
H5 -0.719 2.466 0.000
H6 -2.027 1.110 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.35201.41541.80172.11622.1242
C21.35202.42112.82441.09091.0886
F31.41542.42112.66612.65503.4098
Cl41.80172.82442.66613.81183.0236
H52.11621.09092.65503.81181.8846
H62.12421.08863.40983.02361.8846

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 119.674 C1 C2 H6 120.624
C2 C1 F3 122.043 C2 C1 Cl4 126.581
F3 C1 Cl4 111.376 H5 C2 H6 119.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability