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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: HF/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-1056.850226
Energy at 298.15K-1056.852344
Nuclear repulsion energy212.792426
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(2df,p)
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' 3342 3027 5.48      
2 A' 1480 1340 26.28      
3 A' 1261 1142 189.46      
4 A' 797 722 45.67      
5 A' 496 449 1.89      
6 A' 298 270 0.24      
7 A" 1385 1254 81.75      
8 A" 888 804 259.40      
9 A" 402 364 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 5174.3 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 4685.3 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(2df,p)
ABC
0.23942 0.10997 0.07885

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.174 0.523 0.000
H2 -1.066 1.121 0.000
F3 0.891 1.295 0.000
Cl4 -0.174 -0.468 1.456
Cl5 -0.174 -0.468 -1.456

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.07411.31591.76131.7613
H21.07411.96522.33262.3326
F31.31591.96522.52272.5227
Cl41.76132.33262.52272.9127
Cl51.76132.33262.52272.9127

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.210 H2 C1 Cl4 108.250
H2 C1 Cl5 108.250 F3 C1 Cl4 109.279
F3 C1 Cl5 109.279 Cl4 C1 Cl5 111.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.204      
2 H 0.203      
3 F -0.200      
4 Cl -0.104      
5 Cl -0.104      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.172 0.770 0.000 1.402
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.889 -1.965 0.000
y -1.965 -35.516 0.000
z 0.000 0.000 -36.613
Traceless
 xyz
x 0.175 -1.965 0.000
y -1.965 0.735 0.000
z 0.000 0.000 -0.910
Polar
3z2-r2-1.821
x2-y2-0.373
xy-1.965
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.881 0.084 0.000
y 0.084 4.589 0.000
z 0.000 0.000 6.522


<r2> (average value of r2) Å2
<r2> 129.535
(<r2>)1/2 11.381