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All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: CID/3-21G*

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/3-21G*
 hartrees
Energy at 0K-594.161986
Energy at 298.15K-594.161526
HF Energy-593.846259
Nuclear repulsion energy83.821487
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/3-21G*
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' 1222 1137 209.60      
2 A' 682 635 246.28      
3 A' 414 386 27.92      

Unscaled Zero Point Vibrational Energy (zpe) 1159.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1078.5 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 CID/3-21G*
ABC
2.16732 0.20516 0.18741

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.923 0.000
F2 1.323 0.756 0.000
Cl3 -0.700 -0.726 0.000

Atom - Atom Distances (Å)
  C1 F2 Cl3
C11.33351.7923
F21.33352.5084
Cl31.79232.5084

picture of chlorofluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 105.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability