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

using model chemistry: B3LYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B3LYP/6-31+G**
 hartrees
Energy at 0K-905.773839
Energy at 298.15K-905.775825
HF Energy-905.773839
Nuclear repulsion energy210.501115
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 B3LYP/6-31+G**
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 921 888 0.00      
2 Ag 627 604 0.00      
3 B1u 656 632 3.50      
4 B2u 757 730 35.26      
5 B3g 924 891 0.00      
6 B3u 453 437 23.74      

Unscaled Zero Point Vibrational Energy (zpe) 2168.6 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 2091.0 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 B3LYP/6-31+G**
ABC
0.43295 0.18929 0.13171

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.180
S2 0.000 0.000 -1.180
N3 0.000 1.179 0.000
N4 0.000 -1.179 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.36031.66821.6682
S22.36031.66821.6682
N31.66821.66822.3582
N41.66821.66822.3582

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 90.050 S1 N4 S2 90.050
N3 S1 N4 89.950 N3 S2 N4 89.950
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.596      
2 S 0.596      
3 N -0.596      
4 N -0.596      


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 -36.782 0.000 0.000
y 0.000 -42.468 0.000
z 0.000 0.000 -31.337
Traceless
 xyz
x 0.121 0.000 0.000
y 0.000 -8.408 0.000
z 0.000 0.000 8.288
Polar
3z2-r216.576
x2-y25.686
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.534 0.000 0.000
y 0.000 6.950 0.000
z 0.000 0.000 8.581


<r2> (average value of r2) Å2
<r2> 87.054
(<r2>)1/2 9.330