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

using model chemistry: BLYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-311G*
 hartrees
Energy at 0K-239.015175
Energy at 298.15K-239.017951
HF Energy-239.015175
Nuclear repulsion energy75.965450
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 BLYP/6-311G*
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 2963 2956 54.62 111.02 0.11 0.21
2 A1 1495 1491 1.81 7.35 0.73 0.85
3 A1 1051 1048 97.47 4.03 0.30 0.46
4 A1 498 497 3.62 2.34 0.72 0.84
5 A2 1232 1229 0.00 13.00 0.75 0.86
6 B1 3032 3024 69.74 54.66 0.75 0.86
7 B1 1149 1146 18.51 2.59 0.75 0.86
8 B2 1437 1433 29.04 6.10 0.75 0.86
9 B2 1014 1011 235.34 2.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6935.3 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 6917.9 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 BLYP/6-311G*
ABC
1.62261 0.33892 0.29724

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.508
H2 -0.920 0.000 1.110
H3 0.920 0.000 1.110
F4 0.000 1.124 -0.293
F5 0.000 -1.124 -0.293

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10001.10001.38011.3801
H21.10001.84082.01962.0196
H31.10001.84082.01962.0196
F41.38012.01962.01962.2487
F51.38012.01962.01962.2487

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 113.600 H2 C1 F4 108.515
H2 C1 F5 108.515 H3 C1 F4 108.515
H3 C1 F5 108.515 F4 C1 F5 109.108
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.092      
2 H 0.175      
3 H 0.175      
4 F -0.221      
5 F -0.221      


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 1.843 1.843
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.290 0.000 0.000
y 0.000 -18.871 0.000
z 0.000 0.000 -15.226
Traceless
 xyz
x 1.759 0.000 0.000
y 0.000 -3.613 0.000
z 0.000 0.000 1.854
Polar
3z2-r23.708
x2-y23.582
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.922 0.000 0.000
y 0.000 2.135 0.000
z 0.000 0.000 2.003


<r2> (average value of r2) Å2
<r2> 40.283
(<r2>)1/2 6.347