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

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

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/6-31+G**
 hartrees
Energy at 0K-597.754953
Energy at 298.15K 
HF Energy-597.315525
Nuclear repulsion energy93.374567
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/6-31+G**
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 3293 3093 8.41 89.96 0.26 0.41
2 A 1350 1268 53.35 4.25 0.75 0.85
3 A 1157 1087 227.01 2.81 0.45 0.62
4 A 909 854 51.89 3.22 0.41 0.58
5 A 818 768 38.19 8.06 0.13 0.23
6 A 414 389 2.06 2.60 0.67 0.81

Unscaled Zero Point Vibrational Energy (zpe) 3970.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3729.3 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/6-31+G**
ABC
1.90756 0.19637 0.17930

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.527 0.557 -0.135
H2 0.717 1.492 0.371
F3 1.524 -0.340 0.027
Cl4 -1.035 -0.104 0.012

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08001.35131.7029
H21.08002.03202.3976
F31.35132.03202.5706
Cl41.70292.39762.5706

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 112.914 H2 C1 Cl4 117.214
F3 C1 Cl4 114.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability