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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: B1B95/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311+G(3df,2p)
 hartrees
Energy at 0K-237.731397
Energy at 298.15K-237.731181
HF Energy-237.731397
Nuclear repulsion energy65.157635
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 B1B95/6-311+G(3df,2p)
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 1261 1261 117.64 3.14 0.63 0.78
2 A1 684 684 3.41 1.91 0.16 0.28
3 B2 1149 1149 382.61 5.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1546.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1546.8 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 B1B95/6-311+G(3df,2p)
ABC
2.95656 0.42404 0.37085

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.593
F2 0.000 1.023 -0.198
F3 0.000 -1.023 -0.198

Atom - Atom Distances (Å)
  C1 F2 F3
C11.29291.2929
F21.29292.0458
F31.29292.0458

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.591
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.277      
2 F -0.139      
3 F -0.139      


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 -0.601 0.601
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.411 0.000 0.000
y 0.000 -15.860 0.000
z 0.000 0.000 -17.327
Traceless
 xyz
x 2.183 0.000 0.000
y 0.000 0.009 0.000
z 0.000 0.000 -2.192
Polar
3z2-r2-4.383
x2-y21.449
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.111 0.000 0.000
y 0.000 2.750 0.000
z 0.000 0.000 2.270


<r2> (average value of r2) Å2
<r2> 31.556
(<r2>)1/2 5.617