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

using model chemistry: QCISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/Def2TZVPP
 hartrees
Energy at 0K-113.673493
Energy at 298.15K 
HF Energy-113.297962
Nuclear repulsion energy26.498028
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 QCISD/Def2TZVPP
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' 2734 2734 79.93      
2 A' 1909 1909 80.51      
3 A' 1139 1139 33.14      

Unscaled Zero Point Vibrational Energy (zpe) 2890.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2890.4 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 QCISD/Def2TZVPP
ABC
24.57652 1.49074 1.40548

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.585 0.000
H2 -0.855 1.225 0.000
O3 0.061 -0.592 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11731.1773
H21.11732.0349
O31.17732.0349

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 124.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability