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

using model chemistry: HF/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 HF/cc-pCVTZ
 hartrees
Energy at 0K-1192.608147
Energy at 298.15K-1192.608704
HF Energy-1192.608147
Nuclear repulsion energy186.201345
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 HF/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 A1 686 626 4.80      
2 A1 297 271 2.21      
3 B2 790 721 289.62      

Unscaled Zero Point Vibrational Energy (zpe) 886.3 cm-1
Scaled (by 0.9131) Zero Point Vibrational Energy (zpe) 809.3 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 HF/cc-pCVTZ
ABC
0.84109 0.10167 0.09070

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.646
S2 0.000 1.610 -0.323
S3 0.000 -1.610 -0.323

Atom - Atom Distances (Å)
  S1 S2 S3
S11.87971.8797
S21.87973.2206
S31.87973.2206

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 117.888
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.341      
2 S -0.171      
3 S -0.171      


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 0.706 0.706
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.548 0.000 0.000
y 0.000 -39.791 0.000
z 0.000 0.000 -39.512
Traceless
 xyz
x 2.104 0.000 0.000
y 0.000 -1.261 0.000
z 0.000 0.000 -0.843
Polar
3z2-r2-1.685
x2-y22.243
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.561 0.000 0.000
y 0.000 15.768 0.000
z 0.000 0.000 5.897


<r2> (average value of r2) Å2
<r2> 117.335
(<r2>)1/2 10.832