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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: HF/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-597.939990
Energy at 298.15K-597.942750
Nuclear repulsion energy102.083731
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/6-31G**
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 2965 34.62      
2 A' 1653 1492 1.38      
3 A' 1525 1377 74.59      
4 A' 1227 1107 192.63      
5 A' 822 742 116.86      
6 A' 417 377 2.03      
7 A" 3367 3039 18.31      
8 A" 1380 1246 4.19      
9 A" 1111 1003 2.26      

Unscaled Zero Point Vibrational Energy (zpe) 7393.4 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 6673.3 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/6-31G**
ABC
1.42492 0.19248 0.17524

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.805 0.000
F2 1.341 0.751 0.000
Cl3 -0.670 -0.835 0.000
H4 -0.340 1.302 0.893
H5 -0.340 1.302 -0.893

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.34161.77161.07701.0770
F21.34162.56021.98131.9813
Cl31.77162.56022.33912.3391
H41.07701.98132.33911.7864
H51.07701.98132.33911.7864

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.875 F2 C1 H4 109.526
F2 C1 H5 109.526 Cl3 C1 H4 107.904
Cl3 C1 H5 107.904 H4 C1 H5 112.065
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.125      
2 F -0.359      
3 Cl -0.085      
4 H 0.159      
5 H 0.159      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.043 1.881 0.000 2.151
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.377 -1.626 0.000
y -1.626 -22.444 0.000
z 0.000 0.000 -23.247
Traceless
 xyz
x -3.532 -1.626 0.000
y -1.626 2.369 0.000
z 0.000 0.000 1.163
Polar
3z2-r22.326
x2-y2-3.934
xy-1.626
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.689 0.645 0.000
y 0.645 3.850 0.000
z 0.000 0.000 2.409


<r2> (average value of r2) Å2
<r2> 64.826
(<r2>)1/2 8.051