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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at HSEh1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-113.779245
Energy at 298.15K 
HF Energy-113.779245
Nuclear repulsion energy26.632416
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 HSEh1PBE/aug-cc-pVTZ
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' 2692 2590 82.22 227.69 0.37 0.54
2 A' 1964 1889 101.29 17.88 0.61 0.76
3 A' 1104 1062 38.75 5.71 0.39 0.56

Unscaled Zero Point Vibrational Energy (zpe) 2880.3 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 2770.3 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 HSEh1PBE/aug-cc-pVTZ
ABC
24.40858 1.50774 1.42002

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.581 0.000
H2 -0.859 1.223 0.000
O3 0.061 -0.589 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.12211.1695
H21.12212.0321
O31.16952.0321

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 124.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.121      
2 H 0.360      
3 O -0.239      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.963 1.338 0.000 1.648
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.514 -1.164 0.000
y -1.164 -11.646 0.000
z 0.000 0.000 -10.976
Traceless
 xyz
x -0.203 -1.164 0.000
y -1.164 -0.401 0.000
z 0.000 0.000 0.604
Polar
3z2-r21.208
x2-y20.132
xy-1.164
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.604 -0.187 0.000
y -0.187 3.151 0.000
z 0.000 0.000 1.930


<r2> (average value of r2) Å2
<r2> 14.190
(<r2>)1/2 3.767