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

using model chemistry: HF/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-212.758256
Energy at 298.15K-212.759633
Nuclear repulsion energy68.438128
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/6-31+G**
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' 3334 3014 25.49      
2 A' 2078 1879 411.09      
3 A' 1512 1367 4.42      
4 A' 1220 1103 312.90      
5 A' 732 662 29.09      
6 A" 1167 1055 2.71      

Unscaled Zero Point Vibrational Energy (zpe) 5021.5 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 4540.5 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/6-31+G**
ABC
3.13800 0.40547 0.35907

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.391 0.000
O2 1.130 0.112 0.000
F3 -0.957 -0.515 0.000
H4 -0.429 1.384 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.16431.31771.0817
O21.16432.17972.0123
F31.31772.17971.9706
H41.08172.01231.9706

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 122.731 O2 C1 H4 127.232
F3 C1 H4 110.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.631      
2 O -0.450      
3 F -0.329      
4 H 0.149      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.587 1.969 0.000 2.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.684 -1.333 0.000
y -1.333 -14.711 0.000
z 0.000 0.000 -15.177
Traceless
 xyz
x -4.740 -1.333 0.000
y -1.333 2.720 0.000
z 0.000 0.000 2.020
Polar
3z2-r24.040
x2-y2-4.974
xy-1.333
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.863 -0.109 0.000
y -0.109 2.023 0.000
z 0.000 0.000 1.418


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