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

using model chemistry: CCSD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD/6-311G*
 hartrees
Energy at 0K-113.594786
Energy at 298.15K-113.594641
HF Energy-113.276486
Nuclear repulsion energy26.476092
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 CCSD/6-311G*
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' 2668 2544        
2 A' 1952 1861        
3 A' 1144 1090        

Unscaled Zero Point Vibrational Energy (zpe) 2881.5 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2747.5 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 CCSD/6-311G*
ABC
23.57696 1.49379 1.40479

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.872 1.215 0.000
C2 0.062 0.586 0.000
O3 0.062 -0.591 0.000

Atom - Atom Distances (Å)
  H1 C2 O3
H11.12672.0341
C21.12671.1772
O32.03411.1772

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 28.681
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability