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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-238.117474
Energy at 298.15K 
HF Energy-237.966372
Nuclear repulsion energy69.898483
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 B2PLYP=FULLultrafine/6-31G**
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' 3169 3169 37.24 81.48 0.25 0.40
2 A' 1196 1196 84.14 5.51 0.12 0.21
3 A' 1046 1046 11.73 4.85 0.53 0.70
4 A' 540 540 4.47 1.50 0.74 0.85
5 A" 1388 1388 88.76 4.15 0.75 0.86
6 A" 1220 1220 181.69 5.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4279.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4279.5 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 B2PLYP=FULLultrafine/6-31G**
ABC
2.24524 0.36187 0.31643

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.509 0.000
H2 -0.726 1.292 0.000
F3 0.030 -0.241 1.102
F4 0.030 -0.241 -1.102

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08861.33351.3335
H21.08862.03422.0342
F31.33352.03422.2048
F41.33352.03422.2048

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 113.866 H2 C1 F4 113.866
F3 C1 F4 111.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability