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All results from a given calculation for S3 (Sulfur trimer)

using model chemistry: LSDA/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-311G*
 hartrees
Energy at 0K-1191.479365
Energy at 298.15K-1191.479736
Nuclear repulsion energy180.247679
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 572 563 2.30      
2 A1 257 253 2.06      
3 B2 644 633 131.49      

Unscaled Zero Point Vibrational Energy (zpe) 736.4 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 724.4 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 LSDA/6-311G*
ABC
0.80415 0.09478 0.08479

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.661
S2 0.000 1.668 -0.331
S3 0.000 -1.668 -0.331

Atom - Atom Distances (Å)
  S1 S2 S3
S11.94041.9404
S21.94043.3355
S31.94043.3355

picture of Sulfur trimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 S1 S3 118.525
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.207      
2 S -0.103      
3 S -0.103      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.547 0.547
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.867 0.000 0.000
y 0.000 -41.219 0.000
z 0.000 0.000 -40.381
Traceless
 xyz
x 2.933 0.000 0.000
y 0.000 -2.095 0.000
z 0.000 0.000 -0.838
Polar
3z2-r2-1.676
x2-y23.353
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.457 0.000 0.000
y 0.000 15.277 0.000
z 0.000 0.000 5.505


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