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: PBEPBE/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at PBEPBE/TZVP
 hartrees
Energy at 0K-113.770136
Energy at 298.15K 
HF Energy-113.770136
Nuclear repulsion energy26.317066
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 PBEPBE/TZVP
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' 2564 2536 99.26 211.41 0.40 0.57
2 A' 1875 1854 84.75 19.15 0.57 0.73
3 A' 1076 1064 28.70 16.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2757.2 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 2726.3 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 PBEPBE/TZVP
ABC
23.30691 1.47561 1.38775

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.589 0.000
H2 -0.878 1.226 0.000
O3 0.063 -0.595 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.13591.1838
H21.13592.0495
O31.18382.0495

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 124.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.031      
2 H 0.112      
3 O -0.143      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.996 1.184 0.000 1.548
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.592 -1.109 0.000
y -1.109 -11.878 0.000
z 0.000 0.000 -10.983
Traceless
 xyz
x -0.162 -1.109 0.000
y -1.109 -0.590 0.000
z 0.000 0.000 0.752
Polar
3z2-r21.504
x2-y20.286
xy-1.109
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.146 -0.377 0.000
y -0.377 3.000 0.000
z 0.000 0.000 1.392


<r2> (average value of r2) Å2
<r2> 14.414
(<r2>)1/2 3.797