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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: B3PW91/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/daug-cc-pVTZ
 hartrees
Energy at 0K-237.704017
Energy at 298.15K-237.703789
HF Energy-237.704017
Nuclear repulsion energy64.742085
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 B3PW91/daug-cc-pVTZ
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 1238 1238 115.01 3.71 0.54 0.70
2 A1 673 673 2.80 1.97 0.14 0.25
3 B2 1126 1126 376.02 5.48 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1518.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1518.2 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 B3PW91/daug-cc-pVTZ
ABC
2.93382 0.41793 0.36581

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.595
F2 0.000 1.030 -0.198
F3 0.000 -1.030 -0.198

Atom - Atom Distances (Å)
  C1 F2 F3
C11.30061.3006
F21.30062.0607
F31.30062.0607

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.551      
2 F -0.276      
3 F -0.276      


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 -0.642 0.642
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.464 0.000 0.000
y 0.000 -15.828 0.000
z 0.000 0.000 -17.360
Traceless
 xyz
x 2.130 0.000 0.000
y 0.000 0.084 0.000
z 0.000 0.000 -2.214
Polar
3z2-r2-4.427
x2-y21.364
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.221 0.000 0.000
y 0.000 2.847 0.000
z 0.000 0.000 2.370


<r2> (average value of r2) Å2
<r2> 31.864
(<r2>)1/2 5.645