return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: HF/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1051.912427
Energy at 298.15K-1051.914455
Nuclear repulsion energy210.407826
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/3-21G*
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' 3394 3063 4.00      
2 A' 1468 1325 18.98      
3 A' 1197 1081 129.40      
4 A' 765 691 50.88      
5 A' 462 417 3.41      
6 A' 301 272 0.52      
7 A" 1424 1285 63.72      
8 A" 827 746 256.95      
9 A" 375 338 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 5106.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 4609.0 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/3-21G*
ABC
0.23024 0.10886 0.07743

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.184 0.521 0.000
H2 -1.062 1.129 0.000
F3 0.937 1.309 0.000
Cl4 -0.184 -0.472 1.463
Cl5 -0.184 -0.472 -1.463

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.06831.37061.76771.7677
H21.06832.00712.33962.3396
F31.37062.00712.56282.5628
Cl41.76772.33962.56282.9258
Cl51.76772.33962.56282.9258

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.143 H2 C1 Cl4 108.653
H2 C1 Cl5 108.653 F3 C1 Cl4 108.841
F3 C1 Cl5 108.841 Cl4 C1 Cl5 111.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.021      
2 H 0.305      
3 F -0.360      
4 Cl 0.017      
5 Cl 0.017      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.711 0.502 0.000 1.783
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.724 -2.598 0.000
y -2.598 -36.556 0.000
z 0.000 0.000 -37.159
Traceless
 xyz
x 0.133 -2.598 0.000
y -2.598 0.386 0.000
z 0.000 0.000 -0.519
Polar
3z2-r2-1.037
x2-y2-0.169
xy-2.598
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.755 0.122 0.000
y 0.122 3.616 0.000
z 0.000 0.000 5.670


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