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

using model chemistry: HF/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-237.911893
Energy at 298.15K-237.914806
HF Energy-237.911893
Nuclear repulsion energy78.216704
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-pVDZ
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 3263 2962 51.19 109.31 0.11 0.19
2 A1 1654 1501 5.09 6.37 0.74 0.85
3 A1 1222 1110 148.00 3.75 0.28 0.44
4 A1 578 525 7.46 1.37 0.71 0.83
5 A2 1385 1257 0.00 8.99 0.75 0.86
6 B1 3341 3034 62.09 46.92 0.75 0.86
7 B1 1274 1157 33.76 1.35 0.75 0.86
8 B2 1596 1449 46.46 2.35 0.75 0.86
9 B2 1235 1122 274.39 3.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7773.8 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 7058.6 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/cc-pVDZ
ABC
1.68285 0.36326 0.31731

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.496
H2 -0.904 0.000 1.098
H3 0.904 0.000 1.098
F4 0.000 1.085 -0.287
F5 0.000 -1.085 -0.287

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08651.08651.33831.3383
H21.08651.80851.97861.9786
H31.08651.80851.97861.9786
F41.33831.97861.97862.1707
F51.33831.97861.97862.1707

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 112.662 H2 C1 F4 108.927
H2 C1 F5 108.927 H3 C1 F4 108.927
H3 C1 F5 108.927 F4 C1 F5 108.384
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.555      
2 H 0.025      
3 H 0.025      
4 F -0.303      
5 F -0.303      


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 2.139 2.139
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.903 0.000 0.000
y 0.000 -18.950 0.000
z 0.000 0.000 -14.852
Traceless
 xyz
x 1.998 0.000 0.000
y 0.000 -4.072 0.000
z 0.000 0.000 2.075
Polar
3z2-r24.149
x2-y24.047
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.700 0.000 0.000
y 0.000 1.752 0.000
z 0.000 0.000 1.718


<r2> (average value of r2) Å2
<r2> 38.350
(<r2>)1/2 6.193