return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for S2 (Sulfur diatomic)

using model chemistry: ROMP2/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at ROMP2/daug-cc-pVDZ
 hartrees
Energy at 0K-795.330125
Energy at 298.15K-795.330021
HF Energy-795.051727
Nuclear repulsion energy69.360505
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/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 Σg 657 657 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 328.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 328.5 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/daug-cc-pVDZ
B
0.27647

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/daug-cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.977
S2 0.000 0.000 -0.977

Atom - Atom Distances (Å)
  S1 S2
S11.9530
S21.9530

picture of Sulfur diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.000      
2 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> 46.598
(<r2>)1/2 6.826