return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/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/daug-cc-pVTZ
 hartrees
Energy at 0K-238.028875
Energy at 298.15K 
HF Energy-237.365645
Nuclear repulsion energy70.458260
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/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3170 3170 17.33      
2 A' 1206 1206 95.59      
3 A' 1039 1039 7.22      
4 A' 561 561 5.03      
5 A" 1367 1367 78.00      
6 A" 1229 1229 220.67      

Unscaled Zero Point Vibrational Energy (zpe) 4285.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4285.7 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 CCSD/daug-cc-pVTZ
ABC
2.24707 0.36984 0.32244

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.509 0.000
H2 -0.719 1.294 0.000
F3 0.030 -0.241 1.090
F4 0.030 -0.241 -1.090

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08551.32361.3236
H21.08552.02692.0269
F31.32362.02692.1809
F41.32362.02692.1809

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 114.209 H2 C1 F4 114.209
F3 C1 F4 110.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability