return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HCO (Formyl radical)

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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)=FULL/Def2TZVPP
 hartrees
Energy at 0K-113.726064
Energy at 298.15K 
HF Energy-113.297702
Nuclear repulsion energy26.464140
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)=FULL/Def2TZVPP
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' 2702 2702        
2 A' 1894 1894        
3 A' 1123 1123        

Unscaled Zero Point Vibrational Energy (zpe) 2859.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2859.4 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 CCSD(T)=FULL/Def2TZVPP
ABC
24.23590 1.48874 1.40258

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.587 0.000
H2 -0.860 1.219 0.000
O3 0.061 -0.592 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11761.1792
H21.11762.0324
O31.17922.0324

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 124.452
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability