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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-636.394980
Energy at 298.15K-636.397390
HF Energy-635.846930
Nuclear repulsion energy150.075962
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 CID/6-311G*
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' 3391 3151 0.07      
2 A' 3284 3051 3.55      
3 A' 1818 1689 160.53      
4 A' 1480 1375 5.02      
5 A' 1287 1195 212.03      
6 A' 1020 948 39.18      
7 A' 740 688 47.26      
8 A' 454 422 2.18      
9 A' 391 363 0.04      
10 A" 920 855 75.98      
11 A" 768 713 0.35      
12 A" 559 520 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 8056.1 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 7484.9 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 CID/6-311G*
ABC
0.36082 0.17060 0.11583

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
C2 -1.007 1.298 0.000
F3 1.261 0.841 0.000
Cl4 -0.146 -1.258 0.000
H5 -0.809 2.357 0.000
H6 -2.023 0.947 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.31511.31971.71702.06922.0827
C21.31512.31422.69741.07751.0749
F31.31972.31422.52712.56603.2862
Cl41.71702.69742.52713.67562.8960
H52.06921.07752.56603.67561.8610
H62.08271.07493.28622.89601.8610

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 119.396 C1 C2 H6 120.928
C2 C1 F3 122.882 C2 C1 Cl4 125.133
F3 C1 Cl4 111.984 H5 C2 H6 119.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability