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All results from a given calculation for S4 (Sulfur tetramer)

using model chemistry: ROMP2/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at ROMP2/cc-pV(T+d)Z
 hartrees
Energy at 0K-1590.835272
Energy at 298.15K 
HF Energy-1590.156025
Nuclear repulsion energy353.045086
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 ROMP2/cc-pV(T+d)Z
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 539 539        
2 A1 214 214        
3 B1 481 481        
4 B2 304 304        
5 E 451 451        
5 E 451 451        

Unscaled Zero Point Vibrational Energy (zpe) 1219.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1219.7 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 ROMP2/cc-pV(T+d)Z
ABC
0.11898 0.11898 0.06568

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pV(T+d)Z

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.417 0.323
S2 0.000 -1.417 0.323
S3 -1.417 0.000 -0.323
S4 1.417 0.000 -0.323

Atom - Atom Distances (Å)
  S1 S2 S3 S4
S12.83342.10512.1051
S22.83342.10512.1051
S32.10512.10512.8334
S42.10512.10512.8334

picture of Sulfur tetramer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 S4 47.702 S1 S3 S4 47.702
S2 S1 S3 47.702 S2 S4 S3 47.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.000      
2 S 0.000      
3 S 0.000      
4 S 0.000      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 167.169
(<r2>)1/2 12.929