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

using model chemistry: BLYP/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 BLYP/6-311G*
 hartrees
Energy at 0K-213.805797
Energy at 298.15K-213.807059
Nuclear repulsion energy66.334552
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 BLYP/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' 2995 2987 46.73      
2 A' 1827 1823 242.20      
3 A' 1334 1331 1.47      
4 A' 991 989 236.25      
5 A' 630 628 17.92      
6 A" 981 979 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 4378.9 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 4368.0 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 BLYP/6-311G*
ABC
3.00845 0.37782 0.33567

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.405 0.000
O2 1.161 0.155 0.000
F3 -0.978 -0.563 0.000
H4 -0.488 1.394 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.18781.37561.1033
O21.18782.25652.0630
F31.37562.25652.0169
H41.10332.06302.0169

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 123.187 O2 C1 H4 128.401
F3 C1 H4 108.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.201      
2 O -0.209      
3 F -0.174      
4 H 0.182      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.148 1.537 0.000 1.918
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.734 -1.164 0.000
y -1.164 -14.809 0.000
z 0.000 0.000 -15.235
Traceless
 xyz
x -3.712 -1.164 0.000
y -1.164 2.176 0.000
z 0.000 0.000 1.536
Polar
3z2-r23.072
x2-y2-3.925
xy-1.164
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.874 0.005 0.000
y 0.005 2.045 0.000
z 0.000 0.000 1.253


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