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

using model chemistry: MP3=FULL/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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-597.847852
Energy at 298.15K 
HF Energy-597.350808
Nuclear repulsion energy92.838300
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 MP3=FULL/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 3231 3231 5.80      
2 A 1310 1310 54.43      
3 A 1171 1171 193.20      
4 A 874 874 47.19      
5 A 782 782 32.19      
6 A 409 409 1.71      

Unscaled Zero Point Vibrational Energy (zpe) 3888.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3888.6 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 MP3=FULL/aug-cc-pVDZ
ABC
1.89047 0.19398 0.17718

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.544 0.556 -0.136
H2 0.726 1.507 0.371
F3 1.528 -0.344 0.028
Cl4 -1.044 -0.103 0.012

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.09291.34401.7254
H21.09292.04662.4196
F31.34402.04662.5831
Cl41.72542.41962.5831

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 113.852 H2 C1 Cl4 116.500
F3 C1 Cl4 114.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability