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

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-597.771133
Energy at 298.15K 
HF Energy-597.336661
Nuclear repulsion energy92.994870
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/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 3227 3074 15.17 102.72 0.25 0.40
2 A 1327 1264 71.72 4.18 0.73 0.85
3 A 1198 1141 187.52 2.98 0.52 0.69
4 A 891 849 42.41 4.33 0.68 0.81
5 A 800 762 48.04 9.03 0.16 0.28
6 A 413 393 1.54 3.21 0.65 0.79

Unscaled Zero Point Vibrational Energy (zpe) 3927.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3740.9 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 MP2/cc-pVDZ
ABC
1.92027 0.19397 0.17746

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.545 0.550 -0.138
H2 0.717 1.503 0.374
F3 1.528 -0.341 0.028
Cl4 -1.044 -0.102 0.012

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.09601.33711.7234
H21.09602.04412.4100
F31.33712.04412.5829
Cl41.72342.41002.5829

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 113.940 H2 C1 Cl4 115.674
F3 C1 Cl4 114.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability