return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B97D3/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B97D3/6-31G(2df,p)
 hartrees
Energy at 0K-113.793008
Energy at 298.15K 
HF Energy-113.793008
Nuclear repulsion energy26.294011
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 B97D3/6-31G(2df,p)
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' 2594 2594 87.01 138.60 0.34 0.51
2 A' 1874 1874 62.28 14.40 0.36 0.53
3 A' 1097 1097 34.60 12.08 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 2782.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2782.5 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 B97D3/6-31G(2df,p)
ABC
22.94172 1.47544 1.38628

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.591 0.000
H2 -0.883 1.215 0.000
O3 0.063 -0.595 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.13351.1858
H21.13352.0424
O31.18582.0424

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 123.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.069      
2 H 0.133      
3 O -0.064      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.843 1.120 0.000 1.402
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.038 -0.961 0.000
y -0.961 -11.255 0.000
z 0.000 0.000 -10.607
Traceless
 xyz
x -0.107 -0.961 0.000
y -0.961 -0.433 0.000
z 0.000 0.000 0.540
Polar
3z2-r21.080
x2-y20.218
xy-0.961
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.929 -0.361 0.000
y -0.361 2.601 0.000
z 0.000 0.000 1.372


<r2> (average value of r2) Å2
<r2> 14.088
(<r2>)1/2 3.753