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

using model chemistry: CID/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CID/cc-pVTZ
 hartrees
Energy at 0K-237.945555
Energy at 298.15K 
HF Energy-237.361275
Nuclear repulsion energy71.015713
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 CID/cc-pVTZ
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' 3261 3022 23.65      
2 A' 1255 1163 103.70      
3 A' 1083 1004 10.94      
4 A' 580 537 5.81      
5 A" 1429 1324 99.90      
6 A" 1284 1190 205.95      

Unscaled Zero Point Vibrational Energy (zpe) 4446.1 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 4119.3 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 CID/cc-pVTZ
ABC
2.29850 0.37475 0.32709

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.502 0.000
H2 -0.711 1.285 0.000
F3 0.030 -0.239 1.083
F4 0.030 -0.239 -1.083

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.07781.31231.3123
H21.07782.01102.0110
F31.31232.01102.1667
F41.31232.01102.1667

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 114.221 H2 C1 F4 114.221
F3 C1 F4 111.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability