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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-636.721847
Energy at 298.15K-636.724196
HF Energy-635.887227
Nuclear repulsion energy150.065540
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/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' 3351 3182 1.28      
2 A' 3256 3091 5.47      
3 A' 1726 1638 146.32      
4 A' 1427 1355 2.83      
5 A' 1230 1168 187.47      
6 A' 973 924 33.93      
7 A' 718 682 40.23      
8 A' 442 420 1.67      
9 A' 377 358 0.06      
10 A" 881 836 61.11      
11 A" 741 703 0.20      
12 A" 552 525 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 7836.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7440.0 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/cc-pVTZ
ABC
0.35895 0.17111 0.11587

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.448 0.000
C2 -1.008 1.302 0.000
F3 1.267 0.837 0.000
Cl4 -0.150 -1.255 0.000
H5 -0.800 2.355 0.000
H6 -2.015 0.940 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32071.32571.70992.06732.0744
C21.32072.32222.69691.07311.0705
F31.32572.32222.52692.56443.2843
Cl41.70992.69692.52693.66762.8807
H52.06731.07312.56443.66761.8650
H62.07441.07053.28432.88071.8650

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 119.088 C1 C2 H6 119.988
C2 C1 F3 122.684 C2 C1 Cl4 125.234
F3 C1 Cl4 112.082 H5 C2 H6 120.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability