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/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-238.026578
Energy at 298.15K 
HF Energy-237.364958
Nuclear repulsion energy70.451401
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/aug-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' 3172 3032 17.23      
2 A' 1204 1151 95.63      
3 A' 1039 993 7.17      
4 A' 559 535 5.05      
5 A" 1366 1306 77.08      
6 A" 1229 1175 221.43      

Unscaled Zero Point Vibrational Energy (zpe) 4285.1 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 4095.7 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/aug-cc-pVTZ
ABC
2.24818 0.36966 0.32233

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-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 1.091
F4 0.030 -0.241 -1.091

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08521.32371.3237
H21.08522.02662.0266
F31.32372.02662.1814
F41.32372.02662.1814

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 114.196 H2 C1 F4 114.196
F3 C1 F4 110.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability