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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: HF/STO-3G

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/STO-3G
 hartrees
Energy at 0K-1045.167890
Energy at 298.15K-1045.169824
Nuclear repulsion energy205.861118
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/STO-3G
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' 3589 2930 1.41      
2 A' 1525 1245 56.45      
3 A' 1347 1100 43.82      
4 A' 833 680 48.00      
5 A' 489 399 10.86      
6 A' 285 233 3.75      
7 A" 1424 1163 83.56      
8 A" 1000 816 146.11      
9 A" 383 313 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 5436.6 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 4439.0 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/STO-3G
ABC
0.22089 0.10381 0.07386

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.177 0.547 0.000
H2 -1.118 1.127 0.000
F3 0.911 1.359 0.000
Cl4 -0.177 -0.490 1.499
Cl5 -0.177 -0.490 -1.499

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.10551.35801.82261.8226
H21.10552.04302.39702.3970
F31.35802.04302.61732.6173
Cl41.82262.39702.61732.9980
Cl51.82262.39702.61732.9980

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 111.655 H2 C1 Cl4 107.348
H2 C1 Cl5 107.348 F3 C1 Cl4 109.890
F3 C1 Cl5 109.890 Cl4 C1 Cl5 110.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.192      
2 H 0.134      
3 F -0.086      
4 Cl -0.120      
5 Cl -0.120      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.797 1.764 0.000 1.935
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.808 -1.558 0.000
y -1.558 -33.113 0.000
z 0.000 0.000 -36.936
Traceless
 xyz
x 2.216 -1.558 0.000
y -1.558 1.759 0.000
z 0.000 0.000 -3.975
Polar
3z2-r2-7.951
x2-y20.305
xy-1.558
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.006 0.154 0.000
y 0.154 1.875 0.000
z 0.000 0.000 3.548


<r2> (average value of r2) Å2
<r2> 135.639
(<r2>)1/2 11.646