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

using model chemistry: PBEPBE/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/cc-pCVTZ
 hartrees
Energy at 0K-1194.137482
Energy at 298.15K-1194.137878
HF Energy-1194.137482
Nuclear repulsion energy180.695359
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/cc-pCVTZ
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 668 668 116.01      
2 A1 582 582 1.96      
3 A1 254 254 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 752.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 752.3 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/cc-pCVTZ
ABC
0.81042 0.09519 0.08518

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.659
S2 0.000 1.664 -0.329
S3 0.000 -1.664 -0.329

Atom - Atom Distances (Å)
  S1 S2 S3
S11.93531.9353
S21.93533.3285
S31.93533.3285

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 118.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.213      
2 S -0.107      
3 S -0.107      


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 0.480 0.480
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.052 0.000 0.000
y 0.000 -38.574 0.000
z 0.000 0.000 -38.861
Traceless
 xyz
x 1.665 0.000 0.000
y 0.000 -0.618 0.000
z 0.000 0.000 -1.048
Polar
3z2-r2-2.096
x2-y21.522
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.647 0.000 0.000
y 0.000 14.985 0.000
z 0.000 0.000 6.225


<r2> (average value of r2) Å2
<r2> 122.874
(<r2>)1/2 11.085