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All results from a given calculation for CF2O (Carbonic difluoride)

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-311.701463
Energy at 298.15K 
HF Energy-311.701463
Nuclear repulsion energy122.274221
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 HF/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 2183 1974 661.74 7.18 0.24 0.38
2 A1 1092 988 65.22 4.63 0.10 0.18
3 A1 643 582 7.30 0.93 0.74 0.85
4 B1 888 803 74.36 1.30 0.75 0.86
5 B2 1429 1293 527.12 0.08 0.75 0.86
6 B2 694 628 16.65 2.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3464.7 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 3133.4 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 HF/6-311G*
ABC
0.41037 0.40879 0.20479

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.285
C2 0.000 0.000 0.136
F3 0.000 1.042 -0.617
F4 0.000 -1.042 -0.617

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.14922.16872.1687
C21.14921.28541.2854
F32.16871.28542.0835
F42.16871.28542.0835

picture of Carbonic difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 F3 125.857 O1 C2 F4 125.857
F3 C2 F4 108.287
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.365      
2 C 0.778      
3 F -0.206      
4 F -0.206      


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 -1.212 1.212
CHELPG        
AIM        
ESP 0.000 0.000 -1.195 1.195


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.274 0.000 0.000
y 0.000 -21.195 0.000
z 0.000 0.000 -23.369
Traceless
 xyz
x 4.008 0.000 0.000
y 0.000 -0.373 0.000
z 0.000 0.000 -3.635
Polar
3z2-r2-7.269
x2-y22.921
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.139 0.000 0.000
y 0.000 1.667 0.000
z 0.000 0.000 2.343


<r2> (average value of r2) Å2
<r2> 52.794
(<r2>)1/2 7.266