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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-113.757365
Energy at 298.15K 
HF Energy-113.301994
Nuclear repulsion energy26.526919
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/aug-cc-pVQZ
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' 2791 2669 82.62 247.38 0.43 0.61
2 A' 1933 1849 66.68 72.31 0.66 0.79
3 A' 1115 1066 45.98 8.76 0.15 0.27

Unscaled Zero Point Vibrational Energy (zpe) 2919.2 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 2791.9 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 MP2=FULL/aug-cc-pVQZ
ABC
24.36292 1.49586 1.40933

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.586 0.000
H2 -0.857 1.213 0.000
O3 0.061 -0.591 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11221.1770
H21.11222.0244
O31.17702.0244

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 124.313
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability