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 CF2 (Difluoromethylene)

using model chemistry: B2PLYP/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 B2PLYP/6-31G**
 hartrees
Energy at 0K-237.504399
Energy at 298.15K-237.504169
HF Energy-237.353710
Nuclear repulsion energy64.222538
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 B2PLYP/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 1258 1258 101.46 7.60 0.18 0.31
2 A1 661 661 3.39 1.51 0.51 0.68
3 B2 1156 1156 330.63 4.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1537.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1537.4 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 B2PLYP/6-31G**
ABC
2.83193 0.41396 0.36116

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.606
F2 0.000 1.035 -0.202
F3 0.000 -1.035 -0.202

Atom - Atom Distances (Å)
  C1 F2 F3
C11.31321.3132
F21.31322.0705
F31.31322.0705

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.377      
2 F -0.188      
3 F -0.188      


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 -0.592 0.592
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.813 0.000 0.000
y 0.000 -15.443 0.000
z 0.000 0.000 -16.567
Traceless
 xyz
x 2.192 0.000 0.000
y 0.000 -0.253 0.000
z 0.000 0.000 -1.939
Polar
3z2-r2-3.878
x2-y21.630
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.450 0.000 0.000
y 0.000 2.208 0.000
z 0.000 0.000 1.492


<r2> (average value of r2) Å2
<r2> 31.770
(<r2>)1/2 5.636