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

using model chemistry: LSDA/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-212.043089
Energy at 298.15K-212.042828
HF Energy-212.043089
Nuclear repulsion energy60.102159
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 LSDA/6-31G**
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' 1918 1882 190.68      
2 A' 1117 1096 147.43      
3 A' 625 614 7.96      

Unscaled Zero Point Vibrational Energy (zpe) 1830.2 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 1796.0 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 LSDA/6-31G**
ABC
6.18290 0.38317 0.36081

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.022 -0.416 0.000
C2 0.000 0.423 0.000
O3 1.149 0.150 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.32212.2434
C21.32211.1812
O32.24341.1812

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 127.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.128      
2 C 0.362      
3 O -0.234      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.860 -0.025 0.000 0.860
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.767 -0.208 0.000
y -0.208 -15.163 0.000
z 0.000 0.000 -14.235
Traceless
 xyz
x -2.067 -0.208 0.000
y -0.208 0.338 0.000
z 0.000 0.000 1.729
Polar
3z2-r23.459
x2-y2-1.603
xy-0.208
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.683 0.070 0.000
y 0.070 1.551 0.000
z 0.000 0.000 1.309


<r2> (average value of r2) Å2
<r2> 32.382
(<r2>)1/2 5.690