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

using model chemistry: M06-2X/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/daug-cc-pVDZ
 hartrees
Energy at 0K-1194.499787
Energy at 298.15K-1194.500237
HF Energy-1194.499787
Nuclear repulsion energy181.742280
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 M06-2X/daug-cc-pVDZ
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 719 719 145.72      
2 A1 627 627 1.45      
3 A1 258 258 1.01      

Unscaled Zero Point Vibrational Energy (zpe) 802.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 802.2 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 M06-2X/daug-cc-pVDZ
ABC
0.77021 0.09788 0.08684

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.676
S2 0.000 1.641 -0.338
S3 0.000 -1.641 -0.338

Atom - Atom Distances (Å)
  S1 S2 S3
S11.92881.9288
S21.92883.2823
S31.92883.2823

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 116.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.053      
2 S -0.026      
3 S -0.026      


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 0.576 0.576
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.951 0.000 0.000
y 0.000 -39.231 0.000
z 0.000 0.000 -39.390
Traceless
 xyz
x 1.360 0.000 0.000
y 0.000 -0.561 0.000
z 0.000 0.000 -0.799
Polar
3z2-r2-1.598
x2-y21.280
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.374 0.000 0.000
y 0.000 16.596 0.000
z 0.000 0.000 7.734


<r2> (average value of r2) Å2
<r2> 121.412
(<r2>)1/2 11.019