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

using model chemistry: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-112.819589
Energy at 298.15K 
HF Energy-112.599868
Nuclear repulsion energy25.521349
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 QCISD/3-21G*
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' 2733 2626 121.91      
2 A' 1697 1631 54.41      
3 A' 1155 1110 23.73      

Unscaled Zero Point Vibrational Energy (zpe) 2792.3 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2683.7 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 QCISD/3-21G*
ABC
25.56640 1.36966 1.30001

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.611 0.000
H2 -0.838 1.278 0.000
O3 0.060 -0.618 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11831.2292
H21.11832.0981
O31.22922.0981

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 126.635
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability