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All results from a given calculation for CH2F2 (Methane, difluoro-)

using model chemistry: HF/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/CEP-31G
 hartrees
Energy at 0K-54.305074
Energy at 298.15K 
HF Energy-54.305074
Nuclear repulsion energy44.402364
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-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 A1 3357 3026 56.80 112.07 0.11 0.20
2 A1 1656 1492 0.81 8.42 0.67 0.80
3 A1 1130 1019 126.07 10.58 0.16 0.28
4 A1 520 469 13.11 2.49 0.65 0.79
5 A2 1353 1220 0.00 12.13 0.75 0.86
6 B1 3469 3127 50.85 41.53 0.75 0.86
7 B1 1233 1112 29.41 3.08 0.75 0.86
8 B2 1564 1410 28.18 2.97 0.75 0.86
9 B2 1146 1033 262.42 9.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7714.0 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 6953.4 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-31G
ABC
1.58353 0.33980 0.29616

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.525
H2 -0.910 0.000 1.105
H3 0.910 0.000 1.105
F4 0.000 1.123 -0.298
F5 0.000 -1.123 -0.298

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.07901.07901.39201.3920
H21.07901.81942.01392.0139
H31.07901.81942.01392.0139
F41.39202.01392.01392.2466
F51.39202.01392.01392.2466

picture of Methane, difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 114.939 H2 C1 F4 108.518
H2 C1 F5 108.518 H3 C1 F4 108.518
H3 C1 F5 108.518 F4 C1 F5 107.599
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.221      
2 H 0.183      
3 H 0.183      
4 F -0.293      
5 F -0.293      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 3.037 3.037
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.855 0.000 0.000
y 0.000 -20.978 0.000
z 0.000 0.000 -15.048
Traceless
 xyz
x 3.159 0.000 0.000
y 0.000 -6.027 0.000
z 0.000 0.000 2.868
Polar
3z2-r25.736
x2-y26.123
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.381 0.000 0.000
y 0.000 1.790 0.000
z 0.000 0.000 1.564


<r2> (average value of r2) Å2
<r2> 34.694
(<r2>)1/2 5.890