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

using model chemistry: HF/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-237.996743
Energy at 298.15K 
HF Energy-237.996743
Nuclear repulsion energy78.613189
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/cc-pCVTZ
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 3226 2946 54.40 108.77 0.09 0.16
2 A1 1679 1534 2.26 3.71 0.72 0.84
3 A1 1234 1127 136.51 3.61 0.26 0.42
4 A1 585 534 6.66 1.10 0.67 0.81
5 A2 1401 1279 0.00 5.77 0.75 0.86
6 B1 3292 3006 53.77 39.69 0.75 0.86
7 B1 1299 1186 28.74 1.01 0.75 0.86
8 B2 1607 1468 28.68 1.31 0.75 0.86
9 B2 1234 1127 269.60 3.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7777.9 cm-1
Scaled (by 0.9131) Zero Point Vibrational Energy (zpe) 7102.0 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/cc-pCVTZ
ABC
1.69905 0.36703 0.32047

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.494
H2 -0.898 0.000 1.093
H3 0.898 0.000 1.093
F4 0.000 1.080 -0.286
F5 0.000 -1.080 -0.286

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.07921.07921.33201.3320
H21.07921.79551.96801.9680
H31.07921.79551.96801.9680
F41.33201.96801.96802.1597
F51.33201.96801.96802.1597

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 112.579 H2 C1 F4 108.962
H2 C1 F5 108.962 H3 C1 F4 108.962
H3 C1 F5 108.962 F4 C1 F5 108.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.478      
2 H 0.018      
3 H 0.018      
4 F -0.257      
5 F -0.257      


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 2.049 2.049
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.965 0.000 0.000
y 0.000 -18.902 0.000
z 0.000 0.000 -15.009
Traceless
 xyz
x 1.990 0.000 0.000
y 0.000 -3.914 0.000
z 0.000 0.000 1.924
Polar
3z2-r23.849
x2-y23.936
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.951 0.000 0.000
y 0.000 2.089 0.000
z 0.000 0.000 2.022


<r2> (average value of r2) Å2
<r2> 38.100
(<r2>)1/2 6.173