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

using model chemistry: B97D3/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-113.806083
Energy at 298.15K 
HF Energy-113.806083
Nuclear repulsion energy26.216232
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/daug-cc-pVDZ
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' 2605 2605 91.94 212.63 0.38 0.55
2 A' 1849 1849 79.33 16.57 0.63 0.78
3 A' 1071 1071 35.12 7.73 0.29 0.45

Unscaled Zero Point Vibrational Energy (zpe) 2762.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2762.3 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/daug-cc-pVDZ
ABC
22.92819 1.46588 1.37779

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.592 0.000
H2 -0.884 1.222 0.000
O3 0.063 -0.597 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.13711.1892
H21.13712.0506
O31.18922.0506

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 123.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.444      
2 H -0.201      
3 O -0.243      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.940 1.233 0.000 1.551
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.603 -1.112 0.000
y -1.112 -11.786 0.000
z 0.000 0.000 -11.037
Traceless
 xyz
x -0.191 -1.112 0.000
y -1.112 -0.466 0.000
z 0.000 0.000 0.657
Polar
3z2-r21.315
x2-y20.183
xy-1.112
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.788 -0.202 0.000
y -0.202 3.340 0.000
z 0.000 0.000 2.043


<r2> (average value of r2) Å2
<r2> 14.452
(<r2>)1/2 3.802