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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**
 hartrees
Energy at 0K-597.737500
Energy at 298.15K 
HF Energy-597.307633
Nuclear repulsion energy93.403268
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=FULL/6-31G**
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 3283 3068 16.71 89.86 0.26 0.41
2 A 1372 1282 71.48 5.75 0.71 0.83
3 A 1212 1133 171.82 3.05 0.49 0.65
4 A 912 852 43.68 5.17 0.67 0.80
5 A 813 760 46.60 8.56 0.17 0.29
6 A 414 387 1.71 3.00 0.65 0.79

Unscaled Zero Point Vibrational Energy (zpe) 4003.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3740.7 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 MP2=FULL/6-31G**
ABC
1.92845 0.19590 0.17908

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.536 0.552 -0.135
H2 0.709 1.493 0.367
F3 1.524 -0.339 0.027
Cl4 -1.037 -0.103 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08071.34001.7103
H21.08072.03382.3923
F31.34002.03382.5720
Cl41.71032.39232.5720

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 113.891 H2 C1 Cl4 116.167
F3 C1 Cl4 114.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability