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

using model chemistry: B3PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-312.987223
Energy at 298.15K 
HF Energy-312.987223
Nuclear repulsion energy119.714600
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 B3PW91/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2011 1936 482.69      
2 A1 979 943 59.18      
3 A1 585 563 5.61      
4 B1 784 754 38.20      
5 B2 1254 1207 456.52      
6 B2 625 601 7.35      

Unscaled Zero Point Vibrational Energy (zpe) 3118.5 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 3002.2 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 B3PW91/6-311G*
ABC
0.39308 0.39214 0.19631

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.314
C2 0.000 0.000 0.144
F3 0.000 1.062 -0.632
F4 0.000 -1.062 -0.632

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16982.21652.2165
C21.16981.31531.3153
F32.21651.31532.1248
F42.21651.31532.1248

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 126.129 O1 C2 F4 126.129
F3 C2 F4 107.743
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.273      
2 C 0.571      
3 F -0.149      
4 F -0.149      


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 -1.034 1.034
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.452 0.000 0.000
y 0.000 -20.885 0.000
z 0.000 0.000 -22.845
Traceless
 xyz
x 3.413 0.000 0.000
y 0.000 -0.237 0.000
z 0.000 0.000 -3.176
Polar
3z2-r2-6.352
x2-y22.433
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.237 0.000 0.000
y 0.000 1.960 0.000
z 0.000 0.000 2.613


<r2> (average value of r2) Å2
<r2> 54.375
(<r2>)1/2 7.374