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All results from a given calculation for CHFCl (Chlorofluoromethyl radical)

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-597.857844
Energy at 298.15K 
HF Energy-597.350121
Nuclear repulsion energy92.330376
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 CCSD(T)/aug-cc-pVDZ
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 3179 3060        
2 A 1280 1232        
3 A 1124 1081        
4 A 857 825        
5 A 766 738        
6 A 400 385        

Unscaled Zero Point Vibrational Energy (zpe) 3802.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3659.7 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 CCSD(T)/aug-cc-pVDZ
ABC
1.86478 0.19202 0.17536

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.543 0.561 -0.138
H2 0.726 1.512 0.379
F3 1.538 -0.346 0.028
Cl4 -1.048 -0.104 0.012

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.09721.35651.7312
H21.09722.05752.4276
F31.35652.05752.5972
Cl41.73122.42762.5972

picture of Chlorofluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 113.549 H2 C1 Cl4 116.449
F3 C1 Cl4 113.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability