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

using model chemistry: B3PW91/daug-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 B3PW91/daug-cc-pVTZ
 hartrees
Energy at 0K-1194.510119
Energy at 298.15K-1194.510548
HF Energy-1194.510119
Nuclear repulsion energy182.004030
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 B3PW91/daug-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 700 700 130.08      
2 A1 609 609 1.70      
3 A1 263 263 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 785.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 785.9 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 B3PW91/daug-cc-pVTZ
ABC
0.80272 0.09716 0.08667

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.662
S2 0.000 1.647 -0.331
S3 0.000 -1.647 -0.331

Atom - Atom Distances (Å)
  S1 S2 S3
S11.92321.9232
S21.92323.2944
S31.92323.2944

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 117.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.839      
2 S -0.420      
3 S -0.420      


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 0.509 0.509
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.278 0.000 0.000
y 0.000 -38.839 0.000
z 0.000 0.000 -38.995
Traceless
 xyz
x 1.639 0.000 0.000
y 0.000 -0.702 0.000
z 0.000 0.000 -0.937
Polar
3z2-r2-1.873
x2-y21.561
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.357 0.000 0.000
y 0.000 16.185 0.000
z 0.000 0.000 7.773


<r2> (average value of r2) Å2
<r2> 121.299
(<r2>)1/2 11.014