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

using model chemistry: CCSD=FULL/cc-pVQZ

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=FULL/cc-pVQZ
 hartrees
Energy at 0K-113.757779
Energy at 298.15K 
HF Energy-113.302308
Nuclear repulsion energy26.680045
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=FULL/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 2759 2759 72.79      
2 A' 1970 1970 83.87      
3 A' 1139 1139 39.53      

Unscaled Zero Point Vibrational Energy (zpe) 2933.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2933.8 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=FULL/cc-pVQZ
ABC
24.88216 1.51127 1.42474

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.581 0.000
H2 -0.850 1.220 0.000
O3 0.061 -0.588 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11301.1686
H21.11302.0247
O31.16862.0247

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 125.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability