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

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-113.623004
Energy at 298.15K 
HF Energy-113.275888
Nuclear repulsion energy26.398423
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 MP2=FULL/6-311G*
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' 2719 2575 125.46 278.05 0.49 0.66
2 A' 1952 1849 70.27 137.08 0.74 0.85
3 A' 1139 1079 52.81 12.91 0.52 0.68

Unscaled Zero Point Vibrational Energy (zpe) 2905.3 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 2751.6 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/6-311G*
ABC
23.17667 1.48723 1.39755

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.590 0.000
H2 -0.878 1.204 0.000
O3 0.063 -0.593 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12301.1823
H21.12302.0275
O31.18232.0275

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 123.139
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability