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 S2N2 (Disulfur dinitride)

using model chemistry: HSEh1PBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at HSEh1PBE/6-311G*
 hartrees
Energy at 0K-905.455591
Energy at 298.15K-905.457655
HF Energy-905.455591
Nuclear repulsion energy213.005422
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 HSEh1PBE/6-311G*
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 961 922 0.00      
2 Ag 652 625 0.00      
3 B1u 685 657 3.50      
4 B2u 801 768 38.80      
5 B3g 963 924 0.00      
6 B3u 475 455 28.61      

Unscaled Zero Point Vibrational Energy (zpe) 2267.6 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 2176.0 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 HSEh1PBE/6-311G*
ABC
0.44127 0.19440 0.13495

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.165
S2 0.000 0.000 -1.165
N3 0.000 1.168 0.000
N4 0.000 -1.168 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.32911.64931.6493
S22.32911.64931.6493
N31.64931.64932.3359
N41.64931.64932.3359

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 89.833 S1 N4 S2 89.833
N3 S1 N4 90.167 N3 S2 N4 90.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.558      
2 S 0.558      
3 N -0.558      
4 N -0.558      


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 -36.404 0.000 0.000
y 0.000 -41.645 0.000
z 0.000 0.000 -31.447
Traceless
 xyz
x 0.142 0.000 0.000
y 0.000 -7.720 0.000
z 0.000 0.000 7.578
Polar
3z2-r215.156
x2-y25.241
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.258 0.000 0.000
y 0.000 5.806 0.000
z 0.000 0.000 8.027


<r2> (average value of r2) Å2
<r2> 85.290
(<r2>)1/2 9.235