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: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-113.545678
Energy at 298.15K 
HF Energy-113.248370
Nuclear repulsion energy26.401402
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 CCD/6-31G**
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' 2791 2617 108.17      
2 A' 2041 1913 90.34      
3 A' 1154 1082 46.01      

Unscaled Zero Point Vibrational Energy (zpe) 2992.7 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2806.0 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 CCD/6-31G**
ABC
24.20681 1.48127 1.39585

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.588 0.000
H2 -0.860 1.221 0.000
O3 0.061 -0.594 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11781.1825
H21.11782.0354
O31.18252.0354

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 124.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability