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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-113.556171
Energy at 298.15K-113.556023
HF Energy-113.243998
Nuclear repulsion energy26.084588
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 MP4/6-31G*
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' 2647 2527        
2 A' 1960 1872        
3 A' 1123 1072        

Unscaled Zero Point Vibrational Energy (zpe) 2864.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2735.4 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 MP4/6-31G*
ABC
22.73814 1.45156 1.36446

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.886 1.215 0.000
C2 0.063 0.597 0.000
O3 0.063 -0.600 0.000

Atom - Atom Distances (Å)
  H1 C2 O3
H11.13222.0482
C21.13221.1974
O32.04821.1974

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 29.336
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability