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

using model chemistry: B3LYP/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 B3LYP/6-311G*
 hartrees
Energy at 0K-238.381588
Energy at 298.15K-238.382831
HF Energy-238.381588
Nuclear repulsion energy69.987832
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 B3LYP/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' 3115 3010 35.18      
2 A' 1167 1128 97.61      
3 A' 1012 978 11.35      
4 A' 545 526 4.39      
5 A" 1353 1308 63.27      
6 A" 1176 1136 237.43      

Unscaled Zero Point Vibrational Energy (zpe) 4183.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 4042.9 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 B3LYP/6-311G*
ABC
2.24915 0.36292 0.31745

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is Cs

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