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

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 C2V 1A1
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-54.308413
Energy at 298.15K-54.311265
HF Energy-54.308413
Nuclear repulsion energy44.447160
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 A1 3279 2992 40.52 97.38 0.11 0.20
2 A1 1647 1503 1.25 8.01 0.72 0.84
3 A1 1129 1030 128.82 9.36 0.16 0.27
4 A1 518 473 11.85 2.35 0.68 0.81
5 A2 1349 1231 0.00 13.92 0.75 0.86
6 B1 3388 3092 31.02 35.04 0.75 0.86
7 B1 1234 1126 27.65 2.73 0.75 0.86
8 B2 1563 1427 33.61 4.77 0.75 0.86
9 B2 1141 1041 268.65 7.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7623.6 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 6956.6 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
1.58344 0.34080 0.29686

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.525
H2 -0.908 0.000 1.105
H3 0.908 0.000 1.105
F4 0.000 1.122 -0.298
F5 0.000 -1.122 -0.298

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.07751.07751.39091.3909
H21.07751.81602.01252.0125
H31.07751.81602.01252.0125
F41.39092.01252.01252.2433
F51.39092.01252.01252.2433

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 114.850 H2 C1 F4 108.565
H2 C1 F5 108.565 H3 C1 F4 108.565
H3 C1 F5 108.565 F4 C1 F5 107.494
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.297      
2 H 0.159      
3 H 0.159      
4 F -0.307      
5 F -0.307      


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 2.949 2.949
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.930 0.000 0.000
y 0.000 -20.825 0.000
z 0.000 0.000 -15.072
Traceless
 xyz
x 3.019 0.000 0.000
y 0.000 -5.824 0.000
z 0.000 0.000 2.805
Polar
3z2-r25.610
x2-y25.895
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.588 0.000 0.000
y 0.000 1.895 0.000
z 0.000 0.000 1.735


<r2> (average value of r2) Å2
<r2> 34.628
(<r2>)1/2 5.885