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

using model chemistry: M06-2X/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at M06-2X/6-31G*
 hartrees
Energy at 0K-905.649673
Energy at 298.15K-905.651753
HF Energy-905.649673
Nuclear repulsion energy213.937710
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/6-31G*
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 1001 948 0.00      
2 Ag 660 625 0.00      
3 B1u 682 646 9.93      
4 B2u 838 794 44.46      
5 B3g 994 941 0.00      
6 B3u 473 448 27.76      

Unscaled Zero Point Vibrational Energy (zpe) 2323.7 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 2200.5 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 M06-2X/6-31G*
ABC
0.44559 0.19598 0.13611

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.160
S2 0.000 0.000 -1.160
N3 0.000 1.162 0.000
N4 0.000 -1.162 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31971.64201.6420
S22.31971.64201.6420
N31.64201.64202.3245
N41.64201.64202.3245

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 89.880 S1 N4 S2 89.880
N3 S1 N4 90.120 N3 S2 N4 90.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.619      
2 S 0.619      
3 N -0.619      
4 N -0.619      


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 -36.114 0.000 0.000
y 0.000 -41.296 0.000
z 0.000 0.000 -31.116
Traceless
 xyz
x 0.092 0.000 0.000
y 0.000 -7.681 0.000
z 0.000 0.000 7.588
Polar
3z2-r215.177
x2-y25.182
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.405 0.000 0.000
y 0.000 5.543 0.000
z 0.000 0.000 7.884


<r2> (average value of r2) Å2
<r2> 84.553
(<r2>)1/2 9.195