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All results from a given calculation for HFCO (formyl fluoride)

using model chemistry: HF/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-45.538727
Energy at 298.15K-45.540061
Nuclear repulsion energy36.724076
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/CEP-121G
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' 3341 3048 17.08      
2 A' 1917 1749 356.29      
3 A' 1472 1343 4.92      
4 A' 1105 1008 294.39      
5 A' 671 613 32.02      
6 A" 1104 1007 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 4804.5 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 4384.2 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 HF/CEP-121G
ABC
2.93214 0.38345 0.33910

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.415 0.000
O2 1.157 0.129 0.000
F3 -0.979 -0.547 0.000
H4 -0.447 1.398 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.19181.37261.0793
O21.19182.24002.0450
F31.37262.24002.0162
H41.07932.04502.0162

picture of formyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 F3 121.576 O2 C1 H4 128.365
F3 C1 H4 110.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.291      
2 O -0.189      
3 F -0.274      
4 H 0.172      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.396 2.504 0.000 2.867
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.850 -1.826 0.000
y -1.826 -14.820 0.000
z 0.000 0.000 -15.285
Traceless
 xyz
x -5.798 -1.826 0.000
y -1.826 3.247 0.000
z 0.000 0.000 2.550
Polar
3z2-r25.100
x2-y2-6.030
xy-1.826
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.769 -0.082 0.000
y -0.082 1.707 0.000
z 0.000 0.000 1.089


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000