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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: HF/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 HF/6-31G
 hartrees
Energy at 0K-597.868574
Energy at 298.15K-597.871257
Nuclear repulsion energy99.210170
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/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' 3352 3026 15.24      
2 A' 1649 1489 0.56      
3 A' 1503 1357 62.58      
4 A' 1151 1039 164.08      
5 A' 740 669 120.97      
6 A' 382 345 3.09      
7 A" 3456 3120 4.99      
8 A" 1347 1216 3.61      
9 A" 1078 973 1.85      

Unscaled Zero Point Vibrational Energy (zpe) 7328.8 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 6617.2 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/6-31G
ABC
1.34415 0.18135 0.16487

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.842 0.000
F2 1.383 0.766 0.000
Cl3 -0.694 -0.859 0.000
H4 -0.328 1.323 0.898
H5 -0.328 1.323 -0.898

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.38561.83711.06971.0697
F21.38562.63712.01112.0111
Cl31.83712.63712.38742.3874
H41.06972.01112.38741.7954
H51.06972.01112.38741.7954

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.025 F2 C1 H4 109.312
F2 C1 H5 109.312 Cl3 C1 H4 107.478
Cl3 C1 H5 107.478 H4 C1 H5 114.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.023      
2 F -0.408      
3 Cl -0.024      
4 H 0.227      
5 H 0.227      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.512 2.355 0.000 2.798
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.857 -2.391 0.000
y -2.391 -22.828 0.000
z 0.000 0.000 -23.296
Traceless
 xyz
x -4.795 -2.391 0.000
y -2.391 2.749 0.000
z 0.000 0.000 2.047
Polar
3z2-r24.093
x2-y2-5.030
xy-2.391
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.508 0.923 0.000
y 0.923 3.927 0.000
z 0.000 0.000 1.925


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