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

using model chemistry: ROHF/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 ROHF/cc-pVTZ
 hartrees
Energy at 0K-138.457626
Energy at 298.15K-138.459041
HF Energy-138.457626
Nuclear repulsion energy32.521947
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 ROHF/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' 3256 2934 20.51      
2 A' 1592 1435 7.41      
3 A' 1263 1138 149.59      
4 A' 921 829 16.30      
5 A" 3400 3063 23.37      
6 A" 1282 1155 11.30      

Unscaled Zero Point Vibrational Energy (zpe) 5856.5 cm-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 5276.7 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 ROHF/cc-pVTZ
ABC
8.87120 1.05415 0.95766

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.036 0.650 0.000
F2 0.036 -0.674 0.000
H3 -0.270 1.081 0.933
H4 -0.270 1.081 -0.933

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.32401.07281.0728
F21.32402.01142.0114
H31.07282.01141.8666
H41.07282.01141.8666

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 113.701 F2 C1 H4 113.701
H3 C1 H4 120.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.069      
2 F -0.245      
3 H 0.088      
4 H 0.088      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.476 1.510 0.000 1.584
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.044 -0.504 0.000
y -0.504 -11.511 0.000
z 0.000 0.000 -10.515
Traceless
 xyz
x -1.031 -0.504 0.000
y -0.504 -0.231 0.000
z 0.000 0.000 1.262
Polar
3z2-r22.525
x2-y2-0.533
xy-0.504
xz0.000
yz0.000


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> 17.962
(<r2>)1/2 4.238