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

using model chemistry: HF/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 HF/cc-pVDZ
 hartrees
Energy at 0K-113.259813
Energy at 298.15K 
HF Energy-113.259813
Nuclear repulsion energy26.897701
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 HF/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' 2859 2596 99.61 186.02 0.35 0.52
2 A' 2136 1939 170.57 20.43 0.38 0.55
3 A' 1216 1104 49.20 19.53 0.57 0.73

Unscaled Zero Point Vibrational Energy (zpe) 3105.4 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 2819.7 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 HF/cc-pVDZ
ABC
25.60704 1.53311 1.44651

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.573 0.000
H2 -0.841 1.234 0.000
O3 0.060 -0.584 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11761.1562
H21.11762.0284
O31.15622.0284

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 126.267
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.112      
2 H 0.078      
3 O -0.190      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.883 1.792 0.000 1.998
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.216 -0.974 0.000
y -0.974 -11.160 0.000
z 0.000 0.000 -10.691
Traceless
 xyz
x -0.290 -0.974 0.000
y -0.974 -0.207 0.000
z 0.000 0.000 0.497
Polar
3z2-r20.994
x2-y2-0.056
xy-0.974
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.698 -0.257 0.000
y -0.257 2.443 0.000
z 0.000 0.000 1.119


<r2> (average value of r2) Å2
<r2> 13.856
(<r2>)1/2 3.722