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

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-113.249688
Energy at 298.15K 
HF Energy-113.249688
Nuclear repulsion energy26.876623
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 HF/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' 2890 2609 100.08 149.27 0.33 0.49
2 A' 2143 1934 162.57 17.48 0.29 0.45
3 A' 1243 1122 42.49 19.94 0.59 0.74

Unscaled Zero Point Vibrational Energy (zpe) 3137.9 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2832.3 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 HF/6-31G**
ABC
26.17810 1.52805 1.44377

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.059 0.574 0.000
H2 -0.831 1.233 0.000
O3 0.059 -0.585 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.10771.1589
H21.10772.0240
O31.15892.0240

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 126.485
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.232      
2 H 0.130      
3 O -0.362      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.841 1.912 0.000 2.089
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.163 -0.912 0.000
y -0.912 -11.183 0.000
z 0.000 0.000 -10.633
Traceless
 xyz
x -0.255 -0.912 0.000
y -0.912 -0.285 0.000
z 0.000 0.000 0.540
Polar
3z2-r21.081
x2-y20.020
xy-0.912
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.617 -0.282 0.000
y -0.282 2.466 0.000
z 0.000 0.000 1.065


<r2> (average value of r2) Å2
<r2> 13.839
(<r2>)1/2 3.720