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

using model chemistry: wB97X-D/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at wB97X-D/6-31G**
 hartrees
Energy at 0K-113.810400
Energy at 298.15K 
HF Energy-113.810400
Nuclear repulsion energy26.443714
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 wB97X-D/6-31G**
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' 2710 2710 83.73 142.72 0.34 0.50
2 A' 1986 1986 82.51 16.27 0.38 0.55
3 A' 1134 1134 39.26 14.77 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 2914.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2914.9 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 wB97X-D/6-31G**
ABC
23.59489 1.48983 1.40135

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.587 0.000
H2 -0.871 1.215 0.000
O3 0.062 -0.592 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12481.1793
H21.12482.0336
O31.17932.0336

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 123.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.137      
2 H 0.131      
3 O -0.268      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.924 1.374 0.000 1.655
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.061 -1.019 0.000
y -1.019 -11.251 0.000
z 0.000 0.000 -10.600
Traceless
 xyz
x -0.135 -1.019 0.000
y -1.019 -0.420 0.000
z 0.000 0.000 0.556
Polar
3z2-r21.111
x2-y20.190
xy-1.019
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.700 -0.350 0.000
y -0.350 2.530 0.000
z 0.000 0.000 1.120


<r2> (average value of r2) Å2
<r2> 14.014
(<r2>)1/2 3.744