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All results from a given calculation for HOCO (Hydrocarboxyl radical)

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-188.126522
Energy at 298.15K-188.127591
Nuclear repulsion energy62.818143
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 LSDA/6-31G*
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' 3659 3591 102.16      
2 A' 1913 1877 176.27      
3 A' 1218 1195 296.65      
4 A' 1129 1108 1.14      
5 A' 605 594 4.44      
6 A" 568 557 101.42      

Unscaled Zero Point Vibrational Energy (zpe) 4546.1 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 4461.1 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 LSDA/6-31G*
ABC
5.37991 0.38410 0.35851

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
O2 -0.948 -0.526 0.000
O3 1.175 0.225 0.000
H4 -1.818 -0.074 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4
C11.33481.19031.8821
O21.33482.25220.9806
O31.19032.25223.0081
H41.88210.98063.0081

picture of Hydrocarboxyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H4 107.778 O2 C1 O3 126.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.300      
2 O -0.461      
3 O -0.281      
4 H 0.443      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.064 0.315 0.000 3.080
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.178 -1.039 0.000
y -1.039 -17.507 0.000
z 0.000 0.000 -15.920
Traceless
 xyz
x 3.536 -1.039 0.000
y -1.039 -2.958 0.000
z 0.000 0.000 -0.578
Polar
3z2-r2-1.155
x2-y24.329
xy-1.039
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.694 0.211 0.000
y 0.211 1.893 0.000
z 0.000 0.000 1.419


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000