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: CISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CISD/Def2TZVPP
 hartrees
Energy at 0K-237.959605
Energy at 298.15K 
HF Energy-237.375122
Nuclear repulsion energy70.971443
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/Def2TZVPP
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' 3266 3266 21.92      
2 A' 1249 1249 105.87      
3 A' 1085 1085 10.39      
4 A' 579 579 5.67      
5 A" 1424 1424 92.09      
6 A" 1277 1277 220.85      

Unscaled Zero Point Vibrational Energy (zpe) 4439.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4439.8 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/Def2TZVPP
ABC
2.29001 0.37462 0.32684

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.503 0.000
H2 -0.712 1.285 0.000
F3 0.030 -0.239 1.084
F4 0.030 -0.239 -1.084

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.07731.31351.3135
H21.07732.01172.0117
F31.31352.01172.1670
F41.31352.01172.1670

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 114.216 H2 C1 F4 114.216
F3 C1 F4 111.152
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability