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

using model chemistry: B3LYP/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B3LYP/6-31G*
 hartrees
Energy at 0K-113.850170
Energy at 298.15K 
HF Energy-113.850170
Nuclear repulsion energy26.367512
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 B3LYP/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' 2662 2556 92.34 137.23 0.34 0.51
2 A' 1947 1870 78.18 15.52 0.41 0.58
3 A' 1131 1086 35.14 15.19 0.73 0.84

Unscaled Zero Point Vibrational Energy (zpe) 2869.7 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 2755.8 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 B3LYP/6-31G*
ABC
23.25732 1.48257 1.39373

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.589 0.000
H2 -0.877 1.214 0.000
O3 0.063 -0.594 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12831.1828
H21.12832.0370
O31.18282.0370

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 123.599
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.099      
2 H 0.151      
3 O -0.250      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.890 1.276 0.000 1.556
CHELPG -0.729 1.349 0.000 1.533
AIM -0.168 -2.070 0.000 2.077
ESP -0.781 1.311 0.000 1.526


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.108 -0.964 0.000
y -0.964 -11.347 0.000
z 0.000 0.000 -10.611
Traceless
 xyz
x -0.129 -0.964 0.000
y -0.964 -0.487 0.000
z 0.000 0.000 0.616
Polar
3z2-r21.232
x2-y20.239
xy-0.964
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.695 -0.369 0.000
y -0.369 2.513 0.000
z 0.000 0.000 1.105


<r2> (average value of r2) Å2
<r2> 14.083
(<r2>)1/2 3.753