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

using model chemistry: BLYP/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 BLYP/cc-pVTZ
 hartrees
Energy at 0K-139.099657
Energy at 298.15K-139.100835
HF Energy-139.099657
Nuclear repulsion energy31.816841
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/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' 3050 3041 12.44      
2 A' 1428 1423 3.35      
3 A' 1126 1123 100.26      
4 A' 481 479 49.43      
5 A" 3206 3197 13.64      
6 A" 1134 1131 6.24      

Unscaled Zero Point Vibrational Energy (zpe) 5212.6 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 5197.0 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/cc-pVTZ
ABC
8.71293 1.00714 0.90907

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.024 0.664 0.000
F2 0.024 -0.692 0.000
H3 -0.181 1.121 0.963
H4 -0.181 1.121 -0.963

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.35571.08591.0859
F21.35572.06342.0634
H31.08592.06341.9265
H41.08592.06341.9265

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 114.919 F2 C1 H4 114.919
H3 C1 H4 125.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.020      
2 F -0.165      
3 H 0.073      
4 H 0.073      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.352 1.174 0.000 1.225
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.553 -0.386 0.000
y -0.386 -11.486 0.000
z 0.000 0.000 -10.728
Traceless
 xyz
x -1.446 -0.386 0.000
y -0.386 0.154 0.000
z 0.000 0.000 1.291
Polar
3z2-r22.582
x2-y2-1.067
xy-0.386
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.646 -0.080 0.000
y -0.080 2.342 0.000
z 0.000 0.000 2.129


<r2> (average value of r2) Å2
<r2> 18.635
(<r2>)1/2 4.317