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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 (Formyl radical)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B2PLYP=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-113.777920
Energy at 298.15K 
HF Energy-113.658583
Nuclear repulsion energy26.438508
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 B2PLYP=FULL/6-31G(2df,p)
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' 2701 2701 77.00 137.93 0.34 0.51
2 A' 1909 1909 58.02 13.23 0.35 0.52
3 A' 1131 1131 36.96 11.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2870.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2870.5 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 B2PLYP=FULL/6-31G(2df,p)
ABC
23.85253 1.48769 1.40035

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.587 0.000
H2 -0.867 1.218 0.000
O3 0.062 -0.593 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12251.1798
H21.12252.0346
O31.17982.0346

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 124.169
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability