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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-237.750651
Energy at 298.15K-237.751902
HF Energy-237.276581
Nuclear repulsion energy69.574964
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/6-31+G**
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' 3260 3062 20.09      
2 A' 1173 1101 102.51      
3 A' 1080 1014 8.03      
4 A' 537 504 5.50      
5 A" 1370 1287 59.28      
6 A" 1191 1118 281.28      

Unscaled Zero Point Vibrational Energy (zpe) 4305.4 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4043.6 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/6-31+G**
ABC
2.20668 0.35951 0.31406

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.517 0.000
H2 -0.738 1.280 0.000
F3 0.031 -0.244 1.106
F4 0.031 -0.244 -1.106

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08311.34221.3422
H21.08312.03372.0337
F31.34222.03372.2116
F41.34222.03372.2116

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 113.538 H2 C1 F4 113.538
F3 C1 F4 110.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability