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

using model chemistry: QCISD/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 QCISD/6-31+G**
 hartrees
Energy at 0K-237.755901
Energy at 298.15K-237.757149
HF Energy-237.276446
Nuclear repulsion energy69.524190
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/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' 3231 3055 19.99      
2 A' 1169 1106 97.14      
3 A' 1062 1004 8.47      
4 A' 536 507 5.74      
5 A" 1365 1290 66.88      
6 A" 1197 1132 254.36      

Unscaled Zero Point Vibrational Energy (zpe) 4280.2 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 4046.5 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 QCISD/6-31+G**
ABC
2.19504 0.35952 0.31383

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.519 0.000
H2 -0.738 1.285 0.000
F3 0.031 -0.244 1.106
F4 0.031 -0.244 -1.106

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08541.34341.3434
H21.08542.03772.0377
F31.34342.03772.2116
F41.34342.03772.2116

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 113.640 H2 C1 F4 113.640
F3 C1 F4 110.805
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability