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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-113.732640
Energy at 298.15K 
HF Energy-113.732640
Nuclear repulsion energy26.446159
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 HSEh1PBE/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' 2698 2575 88.53 144.09 0.34 0.50
2 A' 1984 1893 82.58 16.02 0.39 0.56
3 A' 1128 1077 36.71 15.13 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 2904.9 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 2772.1 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 HSEh1PBE/6-31G**
ABC
23.77503 1.48886 1.40111

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.586 0.000
H2 -0.869 1.220 0.000
O3 0.062 -0.592 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12631.1787
H21.12632.0378
O31.17872.0378

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 124.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.131      
2 H 0.131      
3 O -0.262      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.890 1.329 0.000 1.599
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.099 -0.985 0.000
y -0.985 -11.260 0.000
z 0.000 0.000 -10.613
Traceless
 xyz
x -0.163 -0.985 0.000
y -0.985 -0.403 0.000
z 0.000 0.000 0.566
Polar
3z2-r21.132
x2-y20.160
xy-0.985
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.704 -0.362 0.000
y -0.362 2.534 0.000
z 0.000 0.000 1.115


<r2> (average value of r2) Å2
<r2> 14.033
(<r2>)1/2 3.746