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

using model chemistry: HF/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 HF/daug-cc-pVDZ
 hartrees
Energy at 0K-113.268509
Energy at 298.15K 
HF Energy-113.268509
Nuclear repulsion energy26.893549
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/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' 2876 2623 90.19 189.78 0.33 0.50
2 A' 2103 1918 188.33 15.69 0.35 0.52
3 A' 1202 1096 46.65 5.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3090.3 cm-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 2818.4 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 HF/daug-cc-pVDZ
ABC
26.06932 1.53025 1.44541

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.573 0.000
H2 -0.834 1.238 0.000
O3 0.060 -0.584 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11391.1568
H21.11392.0293
O31.15682.0293

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 126.675
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.490      
2 H -0.100      
3 O -0.390      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.934 1.847 0.000 2.069
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.471 -1.110 0.000
y -1.110 -11.442 0.000
z 0.000 0.000 -10.944
Traceless
 xyz
x -0.278 -1.110 0.000
y -1.110 -0.235 0.000
z 0.000 0.000 0.513
Polar
3z2-r21.026
x2-y2-0.029
xy-1.110
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.352 -0.114 0.000
y -0.114 2.969 0.000
z 0.000 0.000 1.814


<r2> (average value of r2) Å2
<r2> 14.024
(<r2>)1/2 3.745