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

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

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/daug-cc-pVTZ
 hartrees
Energy at 0K-238.099198
Energy at 298.15K 
HF Energy-237.365629
Nuclear repulsion energy70.443509
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/daug-cc-pVTZ
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' 3149 3149        
2 A' 1193 1193        
3 A' 1028 1028        
4 A' 553 553        
5 A" 1353 1353        
6 A" 1210 1210        

Unscaled Zero Point Vibrational Energy (zpe) 4242.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4242.9 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/daug-cc-pVTZ
ABC
2.24582 0.36966 0.32232

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.509 0.000
H2 -0.722 1.290 0.000
F3 0.030 -0.242 1.091
F4 0.030 -0.242 -1.091

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08401.32421.3242
H21.08402.02522.0252
F31.32422.02522.1813
F41.32422.02522.1813

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 114.116 H2 C1 F4 114.116
F3 C1 F4 110.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability