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

using model chemistry: HF/6-311G*

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/6-311G*
 hartrees
Energy at 0K-212.806056
Energy at 298.15K-212.807441
Nuclear repulsion energy68.774696
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/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' 3324 3006 44.34      
2 A' 2090 1890 399.93      
3 A' 1534 1388 5.86      
4 A' 1226 1109 307.29      
5 A' 747 676 30.52      
6 A" 1172 1060 4.41      

Unscaled Zero Point Vibrational Energy (zpe) 5046.4 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 4563.9 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/6-311G*
ABC
3.19171 0.40858 0.36221

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.386 0.000
O2 1.125 0.117 0.000
F3 -0.952 -0.515 0.000
H4 -0.433 1.378 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.15691.31091.0819
O21.15692.17132.0040
F31.31092.17131.9627
H41.08192.00401.9627

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 123.131 O2 C1 H4 127.013
F3 C1 H4 109.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.391      
2 O -0.349      
3 F -0.250      
4 H 0.209      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.506 1.843 0.000 2.380
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.269 -1.290 0.000
y -1.290 -14.524 0.000
z 0.000 0.000 -14.915
Traceless
 xyz
x -4.550 -1.290 0.000
y -1.290 2.568 0.000
z 0.000 0.000 1.982
Polar
3z2-r23.963
x2-y2-4.745
xy-1.290
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.470 -0.110 0.000
y -0.110 1.698 0.000
z 0.000 0.000 1.129


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