return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-212.720868
Energy at 298.15K-212.722168
Nuclear repulsion energy67.258808
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 LSDA/6-31G*
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' 3015 2959 39.99      
2 A' 1909 1873 227.64      
3 A' 1345 1320 2.29      
4 A' 1135 1114 202.99      
5 A' 660 647 18.01      
6 A" 1004 985 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4533.9 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 4449.1 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 LSDA/6-31G*
ABC
3.05823 0.39086 0.34656

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.393 0.000
O2 1.154 0.111 0.000
F3 -0.976 -0.517 0.000
H4 -0.445 1.409 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.18771.33441.1099
O21.18772.22062.0597
F31.33442.22061.9983
H41.10992.05971.9983

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 123.296 O2 C1 H4 127.365
F3 C1 H4 109.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.287      
2 O -0.283      
3 F -0.164      
4 H 0.161      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.374 1.324 0.000 1.908
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.234 -0.834 0.000
y -0.834 -14.503 0.000
z 0.000 0.000 -15.022
Traceless
 xyz
x -3.471 -0.834 0.000
y -0.834 2.125 0.000
z 0.000 0.000 1.347
Polar
3z2-r22.693
x2-y2-3.731
xy-0.834
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.749 -0.072 0.000
y -0.072 2.019 0.000
z 0.000 0.000 1.220


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