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

using model chemistry: M06-2X/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at M06-2X/3-21G
 hartrees
Energy at 0K-113.153781
Energy at 298.15K 
HF Energy-113.153781
Nuclear repulsion energy26.113322
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 M06-2X/3-21G
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' 2773 2658 56.45 118.26 0.35 0.51
2 A' 1899 1820 52.58 13.98 0.32 0.48
3 A' 1138 1091 34.58 15.54 0.68 0.81

Unscaled Zero Point Vibrational Energy (zpe) 2904.3 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 2784.4 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 M06-2X/3-21G
ABC
25.33601 1.44032 1.36284

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.594 0.000
H2 -0.843 1.253 0.000
O3 0.060 -0.603 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11761.1970
H21.11762.0637
O31.19702.0637

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 126.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.161      
2 H 0.198      
3 O -0.360      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.077 1.465 0.000 1.818
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.200 -1.132 0.000
y -1.132 -11.605 0.000
z 0.000 0.000 -10.698
Traceless
 xyz
x -0.049 -1.132 0.000
y -1.132 -0.656 0.000
z 0.000 0.000 0.705
Polar
3z2-r21.410
x2-y20.405
xy-1.132
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.361 -0.314 0.000
y -0.314 2.318 0.000
z 0.000 0.000 0.900


<r2> (average value of r2) Å2
<r2> 14.331
(<r2>)1/2 3.786