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

using model chemistry: HF/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at HF/cc-pVDZ
 hartrees
Energy at 0K-138.412904
Energy at 298.15K-138.414281
HF Energy-138.412904
Nuclear repulsion energy32.311990
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 HF/cc-pVDZ
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' 3285 2983 13.95      
2 A' 1569 1425 10.84      
3 A' 1251 1136 146.78      
4 A' 802 728 18.48      
5 A" 3437 3121 19.47      
6 A" 1256 1141 13.75      

Unscaled Zero Point Vibrational Energy (zpe) 5800.0 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 5266.4 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 HF/cc-pVDZ
ABC
8.74394 1.04228 0.94417

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.033 0.653 0.000
F2 0.033 -0.678 0.000
H3 -0.250 1.094 0.946
H4 -0.250 1.094 -0.946

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33111.08181.0818
F21.33112.02892.0289
H31.08182.02891.8922
H41.08182.02891.8922

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 114.069 F2 C1 H4 114.069
H3 C1 H4 121.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.183      
2 F -0.282      
3 H 0.049      
4 H 0.049      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.419 1.617 0.000 1.671
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.948 -0.440 0.000
y -0.440 -11.350 0.000
z 0.000 0.000 -10.452
Traceless
 xyz
x -1.047 -0.440 0.000
y -0.440 -0.150 0.000
z 0.000 0.000 1.197
Polar
3z2-r22.394
x2-y2-0.598
xy-0.440
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.094 -0.133 0.000
y -0.133 1.718 0.000
z 0.000 0.000 1.716


<r2> (average value of r2) Å2
<r2> 18.050
(<r2>)1/2 4.249