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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at QCISD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-238.098817
Energy at 298.15K 
HF Energy-237.356654
Nuclear repulsion energy70.490368
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 QCISD(T)=FULL/6-311+G(3df,2p)
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' 3157 3157 0.00      
2 A' 1191 1191 0.00      
3 A' 1033 1033 0.00      
4 A' 555 555 0.00      
5 A" 1358 1358 0.00      
6 A" 1215 1215 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4254.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4254.4 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 QCISD(T)=FULL/6-311+G(3df,2p)
ABC
2.26084 0.36942 0.32247

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.507 0.000
H2 -0.724 1.289 0.000
F3 0.030 -0.241 1.091
F4 0.030 -0.241 -1.091

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08661.32241.3224
H21.08662.02452.0245
F31.32242.02452.1820
F41.32242.02452.1820

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 114.012 H2 C1 F4 114.012
F3 C1 F4 111.179
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability