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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G**
 hartrees
Energy at 0K-238.071028
Energy at 298.15K 
HF Energy-238.071028
Nuclear repulsion energy69.400947
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 PBEPBEultrafine/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' 3019 2978 42.62 90.89 0.26 0.42
2 A' 1154 1138 73.40 6.11 0.13 0.23
3 A' 977 964 10.55 5.88 0.48 0.65
4 A' 521 514 2.88 1.70 0.75 0.86
5 A" 1320 1302 86.04 4.57 0.75 0.86
6 A" 1170 1154 162.36 6.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4080.1 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 4024.2 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 PBEPBEultrafine/6-31G**
ABC
2.21931 0.35642 0.31191

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.511 0.000
H2 -0.740 1.301 0.000
F3 0.031 -0.243 1.111
F4 0.031 -0.243 -1.111

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.10331.34211.3421
H21.10332.05142.0514
F31.34212.05142.2214
F41.34212.05142.2214

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 113.694 H2 C1 F4 113.694
F3 C1 F4 111.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.303      
2 H 0.107      
3 F -0.205      
4 F -0.205      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.656 0.880 0.000 1.097
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.059 -0.826 0.000
y -0.826 -14.528 0.000
z 0.000 0.000 -16.570
Traceless
 xyz
x 0.489 -0.826 0.000
y -0.826 1.286 0.000
z 0.000 0.000 -1.776
Polar
3z2-r2-3.552
x2-y2-0.531
xy-0.826
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.485 -0.307 0.000
y -0.307 1.899 0.000
z 0.000 0.000 2.166


<r2> (average value of r2) Å2
<r2> 36.701
(<r2>)1/2 6.058