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

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-594.789533
Energy at 298.15K 
HF Energy-594.473339
Nuclear repulsion energy91.948442
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 CISD/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 3268 3054 12.59      
2 A 1383 1293 52.55      
3 A 1199 1120 113.72      
4 A 860 804 49.56      
5 A 727 679 40.20      
6 A 393 367 2.52      

Unscaled Zero Point Vibrational Energy (zpe) 3914.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3658.1 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 CISD/3-21G*
ABC
1.88741 0.18923 0.17299

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.536 0.560 -0.125
H2 0.690 1.522 0.340
F3 1.557 -0.340 0.026
Cl4 -1.054 -0.107 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08011.36931.7289
H21.08012.07832.4092
F31.36932.07832.6207
Cl41.72892.40922.6207

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 115.593 H2 C1 Cl4 116.192
F3 C1 Cl4 115.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability