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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: B1B95/TZVP

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/TZVP
 hartrees
Energy at 0K-237.736922
Energy at 298.15K-237.736707
HF Energy-237.736922
Nuclear repulsion energy64.960999
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/TZVP
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 1263 1208 138.53 3.78 0.50 0.66
2 A1 685 655 4.90 1.71 0.37 0.54
3 B2 1152 1103 408.46 5.37 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1549.6 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 1482.8 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/TZVP
ABC
2.93859 0.42149 0.36862

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.595
F2 0.000 1.026 -0.198
F3 0.000 -1.026 -0.198

Atom - Atom Distances (Å)
  C1 F2 F3
C11.29681.2968
F21.29682.0519
F31.29682.0519

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.185      
2 F -0.092      
3 F -0.092      


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 -0.588 0.588
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.276 0.000 0.000
y 0.000 -16.108 0.000
z 0.000 0.000 -17.254
Traceless
 xyz
x 2.405 0.000 0.000
y 0.000 -0.342 0.000
z 0.000 0.000 -2.063
Polar
3z2-r2-4.125
x2-y21.831
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.751 0.000 0.000
y 0.000 2.486 0.000
z 0.000 0.000 1.852


<r2> (average value of r2) Å2
<r2> 31.695
(<r2>)1/2 5.630