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All results from a given calculation for CHF2 (difluoromethyl radical)

using model chemistry: CCSD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CCSD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-238.195937
Energy at 298.15K-238.197204
HF Energy-237.380580
Nuclear repulsion energy70.551863
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 CCSD(T)=FULL/cc-pVQZ
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' 3162 3053        
2 A' 1198 1157        
3 A' 1032 996        
4 A' 558 539        
5 A" 1364 1317        
6 A" 1221 1179        

Unscaled Zero Point Vibrational Energy (zpe) 4267.4 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 4120.6 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 CCSD(T)=FULL/cc-pVQZ
ABC
2.26803 0.36992 0.32288

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.506 0.000
H2 -0.716 1.291 0.000
F3 0.030 -0.240 1.090
F4 0.030 -0.240 -1.090

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08331.32121.3212
H21.08332.02272.0227
F31.32122.02272.1807
F41.32122.02272.1807

picture of difluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 114.172 H2 C1 F4 114.172
F3 C1 F4 111.240
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability