return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: LSDA/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 LSDA/6-311G*
 hartrees
Energy at 0K-138.419828
Energy at 298.15K-138.420984
HF Energy-138.419828
Nuclear repulsion energy32.306514
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 LSDA/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' 3052 3002 10.22      
2 A' 1429 1406 4.80      
3 A' 1221 1201 102.14      
4 A' 446 439 71.51      
5 A" 3208 3155 12.31      
6 A" 1148 1130 6.58      

Unscaled Zero Point Vibrational Energy (zpe) 5251.8 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 5166.2 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 LSDA/6-311G*
ABC
8.63840 1.04862 0.94135

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.023 0.647 0.000
F2 0.023 -0.678 0.000
H3 -0.175 1.112 0.969
H4 -0.175 1.112 -0.969

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.32521.09261.0926
F21.32522.04502.0450
H31.09262.04501.9375
H41.09262.04501.9375

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 115.179 F2 C1 H4 115.179
H3 C1 H4 124.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.302      
2 F -0.143      
3 H 0.223      
4 H 0.223      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.394 1.128 0.000 1.195
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.626 -0.447 0.000
y -0.447 -11.344 0.000
z 0.000 0.000 -10.498
Traceless
 xyz
x -1.705 -0.447 0.000
y -0.447 0.218 0.000
z 0.000 0.000 1.486
Polar
3z2-r22.973
x2-y2-1.282
xy-0.447
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.323 -0.090 0.000
y -0.090 2.024 0.000
z 0.000 0.000 1.855


<r2> (average value of r2) Å2
<r2> 18.246
(<r2>)1/2 4.271