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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-594.811495
Energy at 298.15K 
HF Energy-594.473112
Nuclear repulsion energy91.716253
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/3-21G*
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 3250 3081 14.28 82.42 0.26 0.42
2 A 1381 1309 48.17 7.81 0.72 0.84
3 A 1179 1118 122.84 2.93 0.52 0.69
4 A 877 831 42.90 5.71 0.72 0.84
5 A 729 691 57.15 10.39 0.16 0.28
6 A 390 370 2.01 3.69 0.65 0.78

Unscaled Zero Point Vibrational Energy (zpe) 3902.6 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3699.6 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 MP2=FULL/3-21G*
ABC
1.88356 0.18810 0.17206

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.536 0.561 -0.128
H2 0.683 1.520 0.349
F3 1.562 -0.339 0.026
Cl4 -1.056 -0.108 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08191.37421.7320
H21.08192.08272.4061
F31.37422.08272.6289
Cl41.73202.40612.6289

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 115.462 H2 C1 Cl4 115.589
F3 C1 Cl4 115.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability