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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-238.009758
Energy at 298.15K-238.012676
HF Energy-238.009758
Nuclear repulsion energy78.589872
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/Def2TZVPP
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 3231 2928 52.87 108.06 0.09 0.16
2 A1 1678 1521 2.02 3.34 0.74 0.85
3 A1 1232 1117 137.30 4.17 0.24 0.39
4 A1 584 529 6.69 1.08 0.67 0.80
5 A2 1399 1268 0.00 5.91 0.75 0.86
6 B1 3298 2989 50.20 38.62 0.75 0.86
7 B1 1298 1177 27.95 0.94 0.75 0.86
8 B2 1604 1454 28.35 1.16 0.75 0.86
9 B2 1231 1115 277.97 3.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7777.3 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 7049.4 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/Def2TZVPP
ABC
1.69697 0.36691 0.32032

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

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
C11.07911.07911.33261.3326
H21.07911.79621.96831.9683
H31.07911.79621.96831.9683
F41.33261.96831.96832.1600
F51.33261.96831.96832.1600

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 112.666 H2 C1 F4 108.951
H2 C1 F5 108.951 H3 C1 F4 108.951
H3 C1 F5 108.951 F4 C1 F5 108.279
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.467      
2 H 0.042      
3 H 0.042      
4 F -0.275      
5 F -0.275      


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 2.072 2.072
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.997 0.000 0.000
y 0.000 -19.010 0.000
z 0.000 0.000 -15.083
Traceless
 xyz
x 2.049 0.000 0.000
y 0.000 -3.969 0.000
z 0.000 0.000 1.920
Polar
3z2-r23.841
x2-y24.012
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.008 0.000 0.000
y 0.000 2.165 0.000
z 0.000 0.000 2.088


<r2> (average value of r2) Å2
<r2> 38.157
(<r2>)1/2 6.177