return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/STO-3G

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/STO-3G
 hartrees
Energy at 0K-234.627541
Energy at 298.15K-234.630357
HF Energy-234.627541
Nuclear repulsion energy75.994799
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/STO-3G
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 3490 2850 9.12 35.51 0.17 0.29
2 A1 1803 1472 1.98 13.83 0.71 0.83
3 A1 1298 1060 20.90 5.36 0.21 0.35
4 A1 535 437 7.46 1.38 0.73 0.84
5 A2 1427 1165 0.00 12.14 0.75 0.86
6 B1 3598 2938 10.61 28.24 0.75 0.86
7 B1 1243 1015 23.77 1.68 0.75 0.86
8 B2 1701 1389 38.60 1.20 0.75 0.86
9 B2 1385 1131 17.01 6.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8240.5 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 6728.3 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/STO-3G
ABC
1.59418 0.34240 0.29820

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.506
H2 -0.902 0.000 1.152
H3 0.902 0.000 1.152
F4 0.000 1.119 -0.297
F5 0.000 -1.119 -0.297

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10911.10911.37741.3774
H21.10911.80342.04072.0407
H31.10911.80342.04072.0407
F41.37742.04072.04072.2384
F51.37742.04072.04072.2384

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 108.773 H2 C1 F4 109.842
H2 C1 F5 109.842 H3 C1 F4 109.842
H3 C1 F5 109.842 F4 C1 F5 108.691
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.166      
2 H 0.065      
3 H 0.065      
4 F -0.148      
5 F -0.148      


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 1.300 1.300
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.804 0.000 0.000
y 0.000 -16.478 0.000
z 0.000 0.000 -13.791
Traceless
 xyz
x 1.330 0.000 0.000
y 0.000 -2.680 0.000
z 0.000 0.000 1.350
Polar
3z2-r22.700
x2-y22.674
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.859 0.000 0.000
y 0.000 1.094 0.000
z 0.000 0.000 0.982


<r2> (average value of r2) Å2
<r2> 39.125
(<r2>)1/2 6.255