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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-113.759417
Energy at 298.15K 
HF Energy-113.656004
Nuclear repulsion energy26.290528
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/6-31+G**
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' 2754 2754 77.44 190.22 0.45 0.62
2 A' 1892 1892 73.42 19.76 0.46 0.63
3 A' 1127 1127 36.37 6.75 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 2886.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2886.6 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 B2PLYP=FULLultrafine/6-31+G**
ABC
23.95638 1.46936 1.38444

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.592 0.000
H2 -0.864 1.220 0.000
O3 0.062 -0.596 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11871.1883
H21.11872.0386
O31.18832.0386

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 124.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability