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

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-636.668530
Energy at 298.15K-636.670882
HF Energy-635.887302
Nuclear repulsion energy149.781342
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 MP3/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' 3343 3158 0.36      
2 A' 3236 3057 4.15      
3 A' 1758 1661 143.21      
4 A' 1436 1356 4.51      
5 A' 1253 1184 182.45      
6 A' 989 935 33.44      
7 A' 717 678 41.54      
8 A' 443 418 1.71      
9 A' 377 356 0.07      
10 A" 885 836 58.77      
11 A" 743 702 0.19      
12 A" 544 514 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 7862.1 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 7427.3 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 MP3/cc-pVTZ
ABC
0.35937 0.16990 0.11536

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
C2 -1.011 1.303 0.000
F3 1.263 0.843 0.000
Cl4 -0.145 -1.260 0.000
H5 -0.810 2.361 0.000
H6 -2.022 0.941 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32051.32201.71982.07252.0802
C21.32052.32022.70541.07691.0743
F31.32202.32022.53132.56983.2870
Cl41.71982.70542.53133.68182.8927
H52.07251.07692.56983.68181.8671
H62.08021.07433.28702.89271.8671

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 119.305 C1 C2 H6 120.253
C2 C1 F3 122.816 C2 C1 Cl4 125.198
F3 C1 Cl4 111.986 H5 C2 H6 120.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability