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

using model chemistry: B97D3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B97D3/TZVP
 hartrees
Energy at 0K-213.074592
Energy at 298.15K-213.074301
HF Energy-213.074592
Nuclear repulsion energy59.607400
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 B97D3/TZVP
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' 1855 1828 224.99      
2 A' 982 968 195.85      
3 A' 605 596 10.85      

Unscaled Zero Point Vibrational Energy (zpe) 1720.6 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 1695.8 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 B97D3/TZVP
ABC
6.15336 0.37536 0.35377

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.023 -0.451 0.000
C2 0.000 0.428 0.000
O3 1.151 0.186 0.000

Atom - Atom Distances (Å)
  F1 C2 O3
F11.34882.2651
C21.34881.1759
O32.26511.1759

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 127.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.103      
2 C 0.251      
3 O -0.148      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.636 0.197 0.000 0.666
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.637 -0.463 0.000
y -0.463 -15.613 0.000
z 0.000 0.000 -14.563
Traceless
 xyz
x -2.549 -0.463 0.000
y -0.463 0.487 0.000
z 0.000 0.000 2.061
Polar
3z2-r24.123
x2-y2-2.024
xy-0.463
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.114 0.099 0.000
y 0.099 1.954 0.000
z 0.000 0.000 1.528


<r2> (average value of r2) Å2
<r2> 33.173
(<r2>)1/2 5.760