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

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-237.867041
Energy at 298.15K 
HF Energy-237.330816
Nuclear repulsion energy70.271789
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 CCSD/6-311G**
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' 3181 3181 29.40      
2 A' 1206 1206 99.18      
3 A' 1057 1057 13.73      
4 A' 559 559 5.94      
5 A" 1397 1397 93.52      
6 A" 1237 1237 203.66      

Unscaled Zero Point Vibrational Energy (zpe) 4318.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4318.1 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 CCSD/6-311G**
ABC
2.26045 0.36632 0.32015

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.507 0.000
H2 -0.728 1.288 0.000
F3 0.030 -0.240 1.096
F4 0.030 -0.240 -1.096

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08921.32611.3261
H21.08922.02802.0280
F31.32612.02802.1912
F41.32612.02802.1912

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 113.850 H2 C1 F4 113.850
F3 C1 F4 111.418
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability