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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-636.332514
Energy at 298.15K-636.334803
HF Energy-635.777617
Nuclear repulsion energy148.824957
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 MP2/6-31G*
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' 3371 3179 0.35      
2 A' 3261 3075 5.20      
3 A' 1742 1643 123.47      
4 A' 1448 1365 3.13      
5 A' 1242 1172 192.19      
6 A' 979 924 30.60      
7 A' 719 678 41.46      
8 A' 438 413 1.88      
9 A' 379 357 0.11      
10 A" 833 786 71.36      
11 A" 739 697 1.06      
12 A" 527 497 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 7838.3 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 7391.5 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 MP2/6-31G*
ABC
0.35264 0.16847 0.11401

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.449 0.000
C2 -1.002 1.323 0.000
F3 1.288 0.831 0.000
Cl4 -0.163 -1.263 0.000
H5 -0.780 2.382 0.000
H6 -2.028 0.985 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32941.34321.71942.08462.0973
C21.32942.34152.71821.08201.0800
F31.34322.34152.54752.58473.3188
Cl41.71942.71822.54753.69662.9206
H52.08461.08202.58473.69661.8725
H62.09731.08003.31882.92061.8725

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 119.298 C1 C2 H6 120.679
C2 C1 F3 122.353 C2 C1 Cl4 125.664
F3 C1 Cl4 111.983 H5 C2 H6 120.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability