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

using model chemistry: B2PLYP/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 B2PLYP/3-21G
 hartrees
Energy at 0K-113.080640
Energy at 298.15K 
HF Energy-113.006370
Nuclear repulsion energy25.869309
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 B2PLYP/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' 2703 2703 85.58 136.30 0.32 0.49
2 A' 1764 1764 32.69 9.66 0.42 0.59
3 A' 1133 1133 28.44 15.99 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 2799.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2799.9 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 B2PLYP/3-21G
ABC
25.48444 1.41071 1.33671

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.601 0.000
H2 -0.840 1.265 0.000
O3 0.060 -0.609 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11801.2100
H21.11802.0784
O31.21002.0784

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 126.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.151      
2 H 0.183      
3 O -0.334      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.006 1.277 0.000 1.626
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.249 -1.054 -0.001
y -1.054 -11.655 -0.002
z -0.001 -0.002 -10.693
Traceless
 xyz
x -0.075 -1.054 -0.001
y -1.054 -0.684 -0.002
z -0.001 -0.002 0.759
Polar
3z2-r21.517
x2-y20.406
xy-1.054
xz-0.001
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.347 -0.369 0.000
y -0.369 2.357 0.000
z 0.000 0.000 0.893


<r2> (average value of r2) Å2
<r2> 14.483
(<r2>)1/2 3.806