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

using model chemistry: mPW1PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-113.177442
Energy at 298.15K 
HF Energy-113.177442
Nuclear repulsion energy26.074402
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 mPW1PW91/3-21G*
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' 2719 2582 75.88 128.66 0.33 0.50
2 A' 1860 1766 50.07 12.57 0.33 0.50
3 A' 1122 1066 32.43 17.12 0.68 0.81

Unscaled Zero Point Vibrational Energy (zpe) 2850.4 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 2706.7 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 mPW1PW91/3-21G*
ABC
25.61227 1.43421 1.35816

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.595 0.000
H2 -0.839 1.261 0.000
O3 0.060 -0.604 0.000

Atom - Atom Distances (Å)
  C1 H2 O3
C11.11891.1986
H21.11892.0704
O31.19862.0704

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 126.574
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.148      
2 H 0.208      
3 O -0.356      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.046 1.388 0.000 1.738
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.152 -1.115 0.000
y -1.115 -11.543 0.000
z 0.000 0.000 -10.652
Traceless
 xyz
x -0.055 -1.115 0.000
y -1.115 -0.641 0.000
z 0.000 0.000 0.696
Polar
3z2-r21.392
x2-y20.391
xy-1.115
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.380 -0.337 0.000
y -0.337 2.336 0.000
z 0.000 0.000 0.912


<r2> (average value of r2) Å2
<r2> 14.327
(<r2>)1/2 3.785