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All results from a given calculation for S2N2 (Disulfur dinitride)

using model chemistry: LSDA/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at LSDA/aug-cc-pVTZ
 hartrees
Energy at 0K-903.240108
Energy at 298.15K-903.242164
HF Energy-903.240108
Nuclear repulsion energy213.497224
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 LSDA/aug-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 Ag 923 915 0.00      
2 Ag 635 629 0.00      
3 B1u 700 694 0.13      
4 B2u 783 776 34.54      
5 B3g 930 921 0.00      
6 B3u 477 473 18.52      

Unscaled Zero Point Vibrational Energy (zpe) 2224.6 cm-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 2203.7 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 LSDA/aug-cc-pVTZ
ABC
0.43602 0.19740 0.13588

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.156
S2 0.000 0.000 -1.156
N3 0.000 1.175 0.000
N4 0.000 -1.175 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31131.64801.6480
S22.31131.64801.6480
N31.64801.64802.3499
N41.64801.64802.3499

picture of Disulfur dinitride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 N3 S2 89.052 S1 N4 S2 89.052
N3 S1 N4 90.948 N3 S2 N4 90.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.693      
2 S 0.693      
3 N -0.693      
4 N -0.693      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.495 0.000 0.000
y 0.000 -41.107 0.000
z 0.000 0.000 -31.428
Traceless
 xyz
x -0.227 0.000 0.000
y 0.000 -7.146 0.000
z 0.000 0.000 7.373
Polar
3z2-r214.746
x2-y24.612
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.227 0.000 0.000
y 0.000 7.348 0.000
z 0.000 0.000 9.371


<r2> (average value of r2) Å2
<r2> 84.763
(<r2>)1/2 9.207