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

using model chemistry: QCISD(T)/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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-113.608672
Energy at 298.15K-113.608525
HF Energy-113.275429
Nuclear repulsion energy26.319079
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(T)/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' 2624 2526        
2 A' 1880 1810        
3 A' 1133 1091        

Unscaled Zero Point Vibrational Energy (zpe) 2818.4 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 2713.6 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(T)/6-311G*
ABC
23.13240 1.47739 1.38870

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.590 0.000
H2 -0.879 1.214 0.000
O3 0.063 -0.595 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.13001.1851
H21.13002.0396
O31.18512.0396

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 123.508
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability