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

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-112.305817
Energy at 298.15K 
HF Energy-112.305817
Nuclear repulsion energy25.705856
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 M06-2X/STO-3G
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' 3054 3054 5.51 44.83 0.35 0.52
2 A' 2007 2007 5.79 9.87 0.17 0.29
3 A' 1171 1171 37.42 7.82 0.68 0.81

Unscaled Zero Point Vibrational Energy (zpe) 3116.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3116.0 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 M06-2X/STO-3G
ABC
22.08078 1.41046 1.32577

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.609 0.000
H2 -0.896 1.215 0.000
O3 0.064 -0.609 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.13521.2180
H21.13522.0608
O31.21802.0608

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 122.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.052      
2 H 0.075      
3 O -0.128      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.833 0.698 0.000 1.086
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.843 -0.808 0.000
y -0.808 -10.774 0.000
z 0.000 0.000 -9.550
Traceless
 xyz
x 0.318 -0.808 0.000
y -0.808 -1.077 0.000
z 0.000 0.000 0.759
Polar
3z2-r21.517
x2-y20.930
xy-0.808
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.705 -0.190 0.000
y -0.190 1.446 0.000
z 0.000 0.000 0.486


<r2> (average value of r2) Å2
<r2> 13.808
(<r2>)1/2 3.716