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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31+G**
 hartrees
Energy at 0K-113.860290
Energy at 298.15K 
HF Energy-113.860290
Nuclear repulsion energy26.372251
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 B3LYPultrafine/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' 2691 2591 77.59 185.95 0.47 0.64
2 A' 1933 1861 94.70 21.88 0.47 0.64
3 A' 1110 1068 38.23 6.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2866.8 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 2759.9 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 B3LYPultrafine/6-31+G**
ABC
23.66277 1.48073 1.39353

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.589 0.000
H2 -0.870 1.218 0.000
O3 0.062 -0.594 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12481.1829
H21.12482.0380
O31.18292.0380

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 124.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.088      
2 H 0.140      
3 O -0.228      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.057 1.426 0.000 1.775
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.605 -1.195 0.000
y -1.195 -11.865 0.000
z 0.000 0.000 -11.039
Traceless
 xyz
x -0.153 -1.195 0.000
y -1.195 -0.543 0.000
z 0.000 0.000 0.696
Polar
3z2-r21.392
x2-y20.260
xy-1.195
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.127 -0.208 0.000
y -0.208 3.038 0.000
z 0.000 0.000 1.424


<r2> (average value of r2) Å2
<r2> 14.384
(<r2>)1/2 3.793