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

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G4
 hartrees
Energy at 0K-213.707509
Energy at 298.15K-213.703539
HF Energy-213.778383
Nuclear repulsion energy67.487505
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 B3LYP/6-31G(2df,p)
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' 3078 2971 35.34      
2 A' 1908 1841 241.08      
3 A' 1396 1347 1.56      
4 A' 1121 1082 211.30      
5 A' 674 651 18.15      
6 A" 1050 1013 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 4613.7 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 4452.2 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 B3LYP/6-31G(2df,p)
ABC
3.08544 0.39288 0.34850

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.394 0.000
O2 1.148 0.119 0.000
F3 -0.971 -0.523 0.000
H4 -0.449 1.395 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.18061.33541.0978
O21.18062.21442.0445
F31.33542.21441.9884
H41.09782.04451.9884

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 123.619 O2 C1 H4 127.104
F3 C1 H4 109.278
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.146      
2 O -0.205      
3 F -0.061      
4 H 0.119      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.337 1.406 0.000 1.940
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


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