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All results from a given calculation for FCO (Carbonyl fluoride)

using model chemistry: SVWN/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at SVWN/6-311G**
 hartrees
Energy at 0K-212.111691
Energy at 298.15K-212.111431
HF Energy-212.111691
Nuclear repulsion energy60.407224
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 SVWN/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 A' 1921 1901 213.39      
2 A' 1075 1063 174.48      
3 A' 633 626 9.48      

Unscaled Zero Point Vibrational Energy (zpe) 1813.9 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1795.0 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 SVWN/6-311G**
ABC
6.26196 0.38664 0.36416

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.014 -0.424 0.000
C2 0.000 0.422 0.000
O3 1.141 0.161 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.32072.2328
C21.32071.1701
O32.23281.1701

picture of Carbonyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 C2 O3 127.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.092      
2 C 0.248      
3 O -0.155      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.721 0.023 0.000 0.721
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.256 -0.294 0.000
y -0.294 -15.535 0.000
z 0.000 0.000 -14.523
Traceless
 xyz
x -2.227 -0.294 0.000
y -0.294 0.354 0.000
z 0.000 0.000 1.873
Polar
3z2-r23.746
x2-y2-1.720
xy-0.294
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.737 0.081 0.000
y 0.081 1.628 0.000
z 0.000 0.000 1.369


<r2> (average value of r2) Å2
<r2> 32.410
(<r2>)1/2 5.693