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

using model chemistry: BLYP/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-113.883993
Energy at 298.15K 
HF Energy-113.883993
Nuclear repulsion energy26.302716
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/aug-cc-pVTZ
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' 2543 2535 94.63 251.41 0.39 0.56
2 A' 1838 1832 85.52 21.14 0.72 0.84
3 A' 1069 1066 33.41 9.49 0.27 0.43

Unscaled Zero Point Vibrational Energy (zpe) 2725.5 cm-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 2716.2 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/aug-cc-pVTZ
ABC
23.28547 1.47426 1.38648

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.590 0.000
H2 -0.877 1.222 0.000
O3 0.063 -0.595 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.13241.1853
H21.13242.0456
O31.18532.0456

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 123.900
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.091      
2 H 0.323      
3 O -0.233      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.945 1.197 0.000 1.526
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.752 -1.121 0.000
y -1.121 -11.980 0.000
z 0.000 0.000 -11.160
Traceless
 xyz
x -0.182 -1.121 0.000
y -1.121 -0.524 0.000
z 0.000 0.000 0.705
Polar
3z2-r21.411
x2-y20.228
xy-1.121
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.835 -0.241 0.000
y -0.241 3.340 0.000
z 0.000 0.000 2.040


<r2> (average value of r2) Å2
<r2> 14.505
(<r2>)1/2 3.809