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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-153.142360
Energy at 298.15K-153.145035
Nuclear repulsion energy59.321953
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/LANL2DZ
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' 3372 3035 32.01      
2 A' 1626 1464 0.81      
3 A' 1496 1346 57.45      
4 A' 1116 1005 201.58      
5 A' 746 671 111.84      
6 A' 381 343 3.71      
7 A" 3476 3128 13.97      
8 A" 1336 1202 4.88      
9 A" 1081 973 1.86      

Unscaled Zero Point Vibrational Energy (zpe) 7315.3 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 6583.0 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/LANL2DZ
ABC
1.34510 0.18107 0.16465

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.836 0.000
F2 1.392 0.760 0.000
Cl3 -0.699 -0.853 0.000
H4 -0.321 1.324 0.898
H5 -0.321 1.324 -0.898

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.39441.82871.07131.0713
F21.39442.64182.01472.0147
Cl31.82872.64182.38602.3860
H41.07132.01472.38601.7962
H51.07132.01472.38601.7962

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.359 F2 C1 H4 108.883
F2 C1 H5 108.883 Cl3 C1 H4 107.855
Cl3 C1 H5 107.855 H4 C1 H5 113.928
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.060      
2 F -0.334      
3 Cl -0.092      
4 H 0.243      
5 H 0.243      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.586 2.442 0.000 2.912
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.478 -2.557 0.000
y -2.557 -22.006 0.000
z 0.000 0.000 -22.358
Traceless
 xyz
x -5.296 -2.557 0.000
y -2.557 2.912 0.000
z 0.000 0.000 2.384
Polar
3z2-r24.769
x2-y2-5.472
xy-2.557
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.198 0.964 0.000
y 0.964 3.595 0.000
z 0.000 0.000 1.545


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