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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: BLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-1058.882695
Energy at 298.15K-1058.884478
Nuclear repulsion energy206.297524
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/6-31+G**
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' 3089 3073 2.49      
2 A' 1277 1270 14.08      
3 A' 1003 997 217.40      
4 A' 684 680 52.87      
5 A' 426 423 1.53      
6 A' 260 259 0.00      
7 A" 1214 1208 60.83      
8 A" 707 703 293.50      
9 A" 340 338 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 4499.7 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 4475.8 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/6-31+G**
ABC
0.22494 0.10338 0.07408

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.182 0.527 0.000
H2 -1.083 1.150 0.000
F3 0.930 1.335 0.000
Cl4 -0.182 -0.480 1.502
Cl5 -0.182 -0.480 -1.502

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.09511.37461.80871.8087
H21.09512.02122.39302.3930
F31.37462.02122.60542.6054
Cl41.80872.39302.60543.0046
Cl51.80872.39302.60543.0046

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.328 H2 C1 Cl4 108.479
H2 C1 Cl5 108.479 F3 C1 Cl4 109.097
F3 C1 Cl5 109.097 Cl4 C1 Cl5 112.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.161      
2 H 0.222      
3 F -0.171      
4 Cl 0.055      
5 Cl 0.055      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.270 0.587 0.000 1.399
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.793 -2.113 0.000
y -2.113 -36.470 0.000
z 0.000 0.000 -37.118
Traceless
 xyz
x 0.001 -2.113 0.000
y -2.113 0.485 0.000
z 0.000 0.000 -0.486
Polar
3z2-r2-0.972
x2-y2-0.323
xy-2.113
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.542 0.251 0.000
y 0.251 5.414 0.000
z 0.000 0.000 7.760


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000