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

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

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(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-113.605556
Energy at 298.15K 
HF Energy-113.264886
Nuclear repulsion energy26.119728
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(T)=FULL/aug-cc-pVDZ
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' 2679 2599        
2 A' 1835 1780        
3 A' 1100 1067        

Unscaled Zero Point Vibrational Energy (zpe) 2806.8 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 2722.9 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(T)=FULL/aug-cc-pVDZ
ABC
23.39708 1.45143 1.36665

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.594 0.000
H2 -0.875 1.233 0.000
O3 0.063 -0.600 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.13451.1945
H21.13452.0590
O31.19452.0590

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 124.253
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability