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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: HSEh1PBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-237.548925
Energy at 298.15K-237.548708
HF Energy-237.548925
Nuclear repulsion energy64.808368
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 HSEh1PBE/6-311G**
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 1259 1210 128.93 4.81 0.33 0.50
2 A1 682 655 4.01 1.57 0.52 0.69
3 B2 1150 1104 374.81 4.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1545.6 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 1484.4 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 HSEh1PBE/6-311G**
ABC
2.91874 0.41981 0.36702

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.597
F2 0.000 1.028 -0.199
F3 0.000 -1.028 -0.199

Atom - Atom Distances (Å)
  C1 F2 F3
C11.30001.3000
F21.30002.0560
F31.30002.0560

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.202      
2 F -0.101      
3 F -0.101      


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 -0.651 0.651
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.099 0.000 0.000
y 0.000 -15.816 0.000
z 0.000 0.000 -16.968
Traceless
 xyz
x 2.293 0.000 0.000
y 0.000 -0.283 0.000
z 0.000 0.000 -2.010
Polar
3z2-r2-4.020
x2-y21.717
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.530 0.000 0.000
y 0.000 2.215 0.000
z 0.000 0.000 1.525


<r2> (average value of r2) Å2
<r2> 31.633
(<r2>)1/2 5.624