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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-1058.864306
Energy at 298.15K-1058.866092
Nuclear repulsion energy206.239387
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 BLYP/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' 3076 3053 9.15      
2 A' 1298 1288 22.19      
3 A' 1082 1073 187.66      
4 A' 685 679 50.32      
5 A' 425 422 3.00      
6 A' 258 256 0.12      
7 A" 1213 1204 64.18      
8 A" 697 692 288.85      
9 A" 340 338 1.49      

Unscaled Zero Point Vibrational Energy (zpe) 4537.0 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 4502.1 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 BLYP/6-31G**
ABC
0.22521 0.10310 0.07395

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.178 0.537 0.000
H2 -1.099 1.132 0.000
F3 0.915 1.339 0.000
Cl4 -0.178 -0.483 1.505
Cl5 -0.178 -0.483 -1.505

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.09571.35641.81771.8177
H21.09572.02482.39122.3912
F31.35642.02482.60392.6039
Cl41.81772.39122.60393.0091
Cl51.81772.39122.60393.0091

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.879 H2 C1 Cl4 107.731
H2 C1 Cl5 107.731 F3 C1 Cl4 109.381
F3 C1 Cl5 109.381 Cl4 C1 Cl5 111.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.028      
2 H 0.181      
3 F -0.192      
4 Cl -0.008      
5 Cl -0.008      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.013 0.926 0.000 1.373
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.499 -1.553 0.000
y -1.553 -35.207 0.000
z 0.000 0.000 -36.710
Traceless
 xyz
x 0.460 -1.553 0.000
y -1.553 0.897 0.000
z 0.000 0.000 -1.358
Polar
3z2-r2-2.715
x2-y2-0.291
xy-1.553
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.282 0.185 0.000
y 0.185 4.313 0.000
z 0.000 0.000 6.750


<r2> (average value of r2) Å2
<r2> 136.433
(<r2>)1/2 11.680