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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-113.405977
Energy at 298.15K 
HF Energy-113.206021
Nuclear repulsion energy26.075672
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/LANL2DZ
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' 3531 3401 9141.17 65275.85 0.56 0.72
2 A' 2387 2299 32.48 2179.22 0.56 0.72
3 A' 968 933 207.47 1105.87 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 3443.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3316.0 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/LANL2DZ
ABC
23.05915 1.44769 1.36218

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.595 0.000
H2 -0.882 1.238 0.000
O3 0.063 -0.601 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.14361.1952
H21.14362.0676
O31.19522.0676

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 124.255
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability