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

using model chemistry: ROMP2/aug-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 ROMP2/aug-cc-pVDZ
 hartrees
Energy at 0K-138.751924
Energy at 298.15K-138.753197
HF Energy-138.420185
Nuclear repulsion energy31.722004
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 ROMP2/aug-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' 3197 3197        
2 A' 1469 1469        
3 A' 1143 1143        
4 A' 609 609        
5 A" 3369 3369        
6 A" 1171 1171        

Unscaled Zero Point Vibrational Energy (zpe) 5479.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5479.7 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 ROMP2/aug-cc-pVDZ
ABC
8.58709 1.00142 0.90575

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.029 0.668 0.000
F2 0.029 -0.693 0.000
H3 -0.216 1.113 0.963
H4 -0.216 1.113 -0.963

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.36121.08881.0888
F21.36122.06092.0609
H31.08882.06091.9267
H41.08882.06091.9267

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 114.077 F2 C1 H4 114.077
H3 C1 H4 124.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.688      
2 F -0.509      
3 H -0.089      
4 H -0.089      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 18.626
(<r2>)1/2 4.316