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: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at G2
 hartrees
Energy at 0K-113.698838
Energy at 298.15K-113.695037
HF Energy-113.247660
Nuclear repulsion energy26.884614
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 HF/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' 2921 2752 104.91 147.32 0.33 0.50
2 A' 2144 2020 163.00 17.84 0.29 0.45
3 A' 1251 1179 41.75 20.65 0.59 0.74

Unscaled Zero Point Vibrational Energy (zpe) 3157.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2975.0 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 MP2=FULL/6-31G*
ABC
23.23289 1.46700 1.37987

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.594 0.000
H2 -0.876 1.210 0.000
O3 0.063 -0.597 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12311.1909
H21.12312.0366
O31.19092.0366

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 126.282
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability