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All results from a given calculation for CH2F (fluoromethyl radical)

using model chemistry: BLYP/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 BLYP/6-311G*
 hartrees
Energy at 0K-139.079068
Energy at 298.15K-139.080292
HF Energy-139.079068
Nuclear repulsion energy31.757458
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 BLYP/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' 3035 3027 15.34      
2 A' 1440 1436 4.32      
3 A' 1120 1118 100.33      
4 A' 549 548 49.22      
5 A" 3188 3180 27.25      
6 A" 1145 1142 7.49      

Unscaled Zero Point Vibrational Energy (zpe) 5238.2 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 5225.1 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 BLYP/6-311G*
ABC
8.61134 1.00406 0.90765

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.666 0.000
F2 0.028 -0.692 0.000
H3 -0.210 1.117 0.963
H4 -0.210 1.117 -0.963

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.35801.09021.0902
F21.35802.06372.0637
H31.09022.06371.9267
H41.09022.06371.9267

picture of fluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 H3 114.467 F2 C1 H4 114.467
H3 C1 H4 124.166
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.203      
2 F -0.177      
3 H 0.190      
4 H 0.190      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.432 1.217 0.000 1.292
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.464 -0.476 0.000
y -0.476 -11.391 0.000
z 0.000 0.000 -10.617
Traceless
 xyz
x -1.460 -0.476 0.000
y -0.476 0.150 0.000
z 0.000 0.000 1.310
Polar
3z2-r22.620
x2-y2-1.073
xy-0.476
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.302 -0.108 0.000
y -0.108 2.076 0.000
z 0.000 0.000 1.871


<r2> (average value of r2) Å2
<r2> 18.601
(<r2>)1/2 4.313