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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-594.593975
Energy at 298.15K 
HF Energy-594.359570
Nuclear repulsion energy89.085518
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 CID/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 3251 3028 9.56      
2 A 1342 1251 76.30      
3 A 1213 1130 116.08      
4 A 862 803 12.00      
5 A 665 620 83.92      
6 A 352 328 2.47      

Unscaled Zero Point Vibrational Energy (zpe) 3842.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3579.7 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 CID/3-21G
ABC
1.80066 0.17623 0.16161

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.613 0.573 -0.138
H2 0.745 1.510 0.388
F3 1.587 -0.359 0.029
Cl4 -1.100 -0.101 0.010

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08221.35881.8474
H21.08222.08122.4789
F31.35882.08122.7000
Cl41.84742.47892.7000

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 116.536 H2 C1 Cl4 112.984
F3 C1 Cl4 113.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability