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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/cc-pVTZ
 hartrees
Energy at 0K-113.898888
Energy at 298.15K 
HF Energy-113.898888
Nuclear repulsion energy26.564273
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/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' 2639 2552 89.28 196.80 0.35 0.52
2 A' 1937 1872 88.18 18.21 0.54 0.70
3 A' 1108 1071 39.30 10.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2841.7 cm-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 2747.1 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/cc-pVTZ
ABC
23.91252 1.50246 1.41364

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.583 0.000
H2 -0.867 1.217 0.000
O3 0.062 -0.590 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12411.1729
H21.12412.0313
O31.17292.0313

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 124.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.029      
2 H 0.088      
3 O -0.117      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.937 1.293 0.000 1.597
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.427 -1.062 0.000
y -1.062 -11.538 0.000
z 0.000 0.000 -10.897
Traceless
 xyz
x -0.210 -1.062 0.000
y -1.062 -0.376 0.000
z 0.000 0.000 0.586
Polar
3z2-r21.172
x2-y20.111
xy-1.062
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.142 -0.322 0.000
y -0.322 2.779 0.000
z 0.000 0.000 1.501


<r2> (average value of r2) Å2
<r2> 14.159
(<r2>)1/2 3.763