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

using model chemistry: HSEh1PBE/3-21G

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/3-21G
 hartrees
Energy at 0K-900.794585
Energy at 298.15K-900.796211
HF Energy-900.794585
Nuclear repulsion energy194.624546
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/3-21G
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 787 758 0.00      
2 Ag 559 538 0.00      
3 B1u 606 584 30.97      
4 B2u 568 547 0.43      
5 B3g 840 809 0.00      
6 B3u 316 304 16.73      

Unscaled Zero Point Vibrational Energy (zpe) 1837.6 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 1770.2 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/3-21G
ABC
0.39001 0.15662 0.11175

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.297
S2 0.000 0.000 -1.297
N3 0.000 1.242 0.000
N4 0.000 -1.242 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.59481.79631.7963
S22.59481.79631.7963
N31.79631.79632.4846
N41.79631.79632.4846

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 92.484 S1 N4 S2 92.484
N3 S1 N4 87.516 N3 S2 N4 87.516
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.627      
2 S 0.627      
3 N -0.627      
4 N -0.627      


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 -37.140 0.000 0.000
y 0.000 -42.061 0.000
z 0.000 0.000 -33.181
Traceless
 xyz
x 0.481 0.000 0.000
y 0.000 -6.900 0.000
z 0.000 0.000 6.419
Polar
3z2-r212.839
x2-y24.921
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.420 0.000 0.000
y 0.000 5.821 0.000
z 0.000 0.000 8.503


<r2> (average value of r2) Å2
<r2> 98.867
(<r2>)1/2 9.943