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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: HF/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-45.131951
Energy at 298.15K-45.134652
Nuclear repulsion energy39.529905
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/CEP-121G
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' 3292 3004 24.84      
2 A' 1609 1468 1.00      
3 A' 1493 1363 68.48      
4 A' 1113 1015 206.93      
5 A' 770 703 114.35      
6 A' 384 350 3.86      
7 A" 3408 3110 11.26      
8 A" 1334 1217 5.14      
9 A" 1077 983 2.43      

Unscaled Zero Point Vibrational Energy (zpe) 7240.0 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 6606.5 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/CEP-121G
ABC
1.34019 0.18096 0.16454

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.836 0.000
F2 1.394 0.758 0.000
Cl3 -0.701 -0.853 0.000
H4 -0.317 1.328 0.902
H5 -0.317 1.328 -0.902

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.39651.82871.07501.0750
F21.39652.64242.01642.0164
Cl31.82872.64242.39082.3908
H41.07502.01642.39081.8042
H51.07502.01642.39081.8042

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.304 F2 C1 H4 108.653
F2 C1 H5 108.653 Cl3 C1 H4 108.025
Cl3 C1 H5 108.025 H4 C1 H5 114.105
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.065      
2 F -0.298      
3 Cl -0.045      
4 H 0.204      
5 H 0.204      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.572 2.352 0.000 2.829
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.621 -2.431 0.000
y -2.431 -22.134 0.000
z 0.000 0.000 -22.617
Traceless
 xyz
x -5.246 -2.431 0.000
y -2.431 2.985 0.000
z 0.000 0.000 2.261
Polar
3z2-r24.522
x2-y2-5.488
xy-2.431
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.659 0.941 0.000
y 0.941 4.006 0.000
z 0.000 0.000 2.035


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