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

using model chemistry: HF/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-113.294077
Energy at 298.15K 
HF Energy-113.294077
Nuclear repulsion energy27.033973
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 HF/cc-pVTZ
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' 2854 2597 96.35 181.15 0.35 0.52
2 A' 2122 1932 172.79 18.67 0.37 0.54
3 A' 1225 1115 46.64 12.20 0.62 0.77

Unscaled Zero Point Vibrational Energy (zpe) 3100.5 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 2821.8 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 HF/cc-pVTZ
ABC
26.40538 1.54599 1.46048

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.059 0.570 0.000
H2 -0.828 1.232 0.000
O3 0.059 -0.581 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.10731.1510
H21.10732.0185
O31.15102.0185

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 126.711
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.100      
2 H 0.106      
3 O -0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.906 1.819 0.000 2.032
CHELPG        
AIM -0.231 -2.203 0.000 2.215
ESP -0.808 1.854 0.000 2.022


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.315 -1.032 0.000
y -1.032 -11.258 0.000
z 0.000 0.000 -10.784
Traceless
 xyz
x -0.294 -1.032 0.000
y -1.032 -0.208 0.000
z 0.000 0.000 0.502
Polar
3z2-r21.005
x2-y2-0.057
xy-1.032
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.950 -0.203 0.000
y -0.203 2.656 0.000
z 0.000 0.000 1.422


<r2> (average value of r2) Å2
<r2> 13.847
(<r2>)1/2 3.721