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

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

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/TZVP
 hartrees
Energy at 0K-113.661321
Energy at 298.15K 
HF Energy-113.288440
Nuclear repulsion energy26.395308
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/TZVP
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' 2711 2591        
2 A' 1894 1811        
3 A' 1138 1088        

Unscaled Zero Point Vibrational Energy (zpe) 2871.2 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 2744.9 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/TZVP
ABC
24.22062 1.48028 1.39502

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.588 0.000
H2 -0.861 1.224 0.000
O3 0.061 -0.594 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12001.1823
H21.12002.0385
O31.18232.0385

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 124.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability