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

using model chemistry: LSDA/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-1191.518216
Energy at 298.15K-1191.518627
HF Energy-1191.518216
Nuclear repulsion energy181.791540
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/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 B2 683 676 117.20      
2 A1 599 593 1.88      
3 A1 255 252 0.78      

Unscaled Zero Point Vibrational Energy (zpe) 768.6 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 760.3 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 LSDA/cc-pVTZ
ABC
0.80346 0.09686 0.08644

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.661
S2 0.000 1.650 -0.331
S3 0.000 -1.650 -0.331

Atom - Atom Distances (Å)
  S1 S2 S3
S11.92521.9252
S21.92523.2996
S31.92523.2996

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 117.957
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.206      
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 0.485 0.485
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.194 0.000 0.000
y 0.000 -38.810 0.000
z 0.000 0.000 -38.992
Traceless
 xyz
x 1.706 0.000 0.000
y 0.000 -0.717 0.000
z 0.000 0.000 -0.989
Polar
3z2-r2-1.979
x2-y21.615
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.510 0.000 0.000
y 0.000 14.779 0.000
z 0.000 0.000 6.145


<r2> (average value of r2) Å2
<r2> 121.542
(<r2>)1/2 11.025