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

using model chemistry: CCSD(T)/aug-cc-pVTZ

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(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-113.692519
Energy at 298.15K-113.692370
HF Energy-113.293801
Nuclear repulsion energy26.384878
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(T)/aug-cc-pVTZ
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' 2706 2624        
2 A' 1882 1825        
3 A' 1109 1076        

Unscaled Zero Point Vibrational Energy (zpe) 2848.3 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 2762.5 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(T)/aug-cc-pVTZ
ABC
24.13507 1.47954 1.39408

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.589 0.000
H2 -0.862 1.222 0.000
O3 0.062 -0.594 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11991.1830
H21.11992.0379
O31.18302.0379

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 124.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability