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

using model chemistry: B1B95/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-238.854296
Energy at 298.15K-238.857078
HF Energy-238.854296
Nuclear repulsion energy75.336165
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 B1B95/6-31G
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 3137 2992 30.92 104.38 0.11 0.20
2 A1 1566 1493 0.63 9.96 0.74 0.85
3 A1 1077 1027 83.79 5.99 0.19 0.32
4 A1 480 458 8.76 2.70 0.73 0.85
5 A2 1257 1199 0.00 16.41 0.75 0.86
6 B1 3227 3077 43.40 44.51 0.75 0.86
7 B1 1152 1099 15.85 3.96 0.75 0.86
8 B2 1476 1407 23.85 6.29 0.75 0.86
9 B2 1100 1049 179.55 4.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7235.6 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 6900.6 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 B1B95/6-31G
ABC
1.60102 0.33247 0.29117

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.516
H2 -0.910 0.000 1.111
H3 0.910 0.000 1.111
F4 0.000 1.136 -0.296
F5 0.000 -1.136 -0.296

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08691.08691.39641.3964
H21.08691.81962.02422.0242
H31.08691.81962.02422.0242
F41.39642.02422.02422.2720
F51.39642.02422.02422.2720

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 113.654 H2 C1 F4 108.555
H2 C1 F5 108.555 H3 C1 F4 108.555
H3 C1 F5 108.555 F4 C1 F5 108.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.311      
2 H 0.173      
3 H 0.173      
4 F -0.329      
5 F -0.329      


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 2.373 2.373
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.933 0.000 0.000
y 0.000 -19.487 0.000
z 0.000 0.000 -14.818
Traceless
 xyz
x 2.219 0.000 0.000
y 0.000 -4.612 0.000
z 0.000 0.000 2.393
Polar
3z2-r24.785
x2-y24.554
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.612 0.000 0.000
y 0.000 1.911 0.000
z 0.000 0.000 1.697


<r2> (average value of r2) Å2
<r2> 40.779
(<r2>)1/2 6.386