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All results from a given calculation for HCO (Formyl radical)

using model chemistry: BLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-113.840324
Energy at 298.15K 
HF Energy-113.840324
Nuclear repulsion energy26.210444
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/6-31G(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' 2517 2503 87.69 129.58 0.34 0.51
2 A' 1855 1845 62.77 13.49 0.38 0.55
3 A' 1085 1079 32.48 12.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2728.7 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 2713.6 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/6-31G(2df,p)
ABC
22.63863 1.46695 1.37768

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.592 0.000
H2 -0.889 1.219 0.000
O3 0.064 -0.597 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.13991.1892
H21.13992.0500
O31.18922.0500

picture of Formyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 O3 123.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.093      
2 H 0.124      
3 O -0.032      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.824 1.040 0.000 1.327
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.127 -0.936 0.000
y -0.936 -11.402 0.000
z 0.000 0.000 -10.663
Traceless
 xyz
x -0.094 -0.936 0.000
y -0.936 -0.508 0.000
z 0.000 0.000 0.602
Polar
3z2-r21.204
x2-y20.275
xy-0.936
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.937 -0.392 0.000
y -0.392 2.595 0.000
z 0.000 0.000 1.358


<r2> (average value of r2) Å2
<r2> 14.197
(<r2>)1/2 3.768