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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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=FULLultrafine/6-311+G(3df,2p)
 hartrees
Energy at 0K-113.829967
Energy at 298.15K 
HF Energy-113.694443
Nuclear repulsion energy26.529992
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=FULLultrafine/6-311+G(3df,2p)
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' 2709 2709 73.48 190.65 0.40 0.58
2 A' 1901 1901 74.20 17.35 0.44 0.61
3 A' 1116 1116 39.07 4.15 0.51 0.68

Unscaled Zero Point Vibrational Energy (zpe) 2863.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2863.5 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=FULLultrafine/6-311+G(3df,2p)
ABC
24.26766 1.49645 1.40954

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.585 0.000
H2 -0.860 1.218 0.000
O3 0.061 -0.591 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11821.1757
H21.11822.0304
O31.17572.0304

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 124.517
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability