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: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-238.038388
Energy at 298.15K-238.039667
HF Energy-237.360832
Nuclear repulsion energy70.523904
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 MP2=FULL/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' 3215 3052 23.66      
2 A' 1209 1148 92.36      
3 A' 1063 1009 8.31      
4 A' 562 534 4.59      
5 A" 1388 1318 65.81      
6 A" 1235 1172 230.02      

Unscaled Zero Point Vibrational Energy (zpe) 4335.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4116.5 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 MP2=FULL/cc-pVTZ
ABC
2.28108 0.36866 0.32216

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.505 0.000
H2 -0.714 1.285 0.000
F3 0.030 -0.240 1.092
F4 0.030 -0.240 -1.092

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.07831.32181.3218
H21.07832.01792.0179
F31.32182.01792.1845
F41.32182.01792.1845

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 114.058 H2 C1 F4 114.058
F3 C1 F4 111.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability