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: wB97X-D/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at wB97X-D/aug-cc-pVDZ
 hartrees
Energy at 0K-905.751825
Energy at 298.15K-905.753927
HF Energy-905.751825
Nuclear repulsion energy 
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 wB97X-D/aug-cc-pVDZ
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 974 933 0.00      
2 Ag 658 630 0.00      
3 B1u 712 682 6.14      
4 B2u 834 798 35.12      
5 B3g 979 937 0.00      
6 B3u 468 448 18.14      

Unscaled Zero Point Vibrational Energy (zpe) 2312.2 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 2213.5 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 wB97X-D/aug-cc-pVDZ
ABC
0.43323 0.19105 0.13258

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.175
S2 0.000 0.000 -1.175
N3 0.000 1.179 0.000
N4 0.000 -1.179 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.34941.66411.6641
S22.34941.66411.6641
N31.66411.66412.3574
N41.66411.66412.3574

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 89.804 S1 N4 S2 89.804
N3 S1 N4 90.196 N3 S2 N4 90.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.809      
2 S 0.809      
3 N -0.809      
4 N -0.809      


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 -36.805 0.000 0.000
y 0.000 -41.074 0.000
z 0.000 0.000 -31.176
Traceless
 xyz
x -0.679 0.000 0.000
y 0.000 -7.084 0.000
z 0.000 0.000 7.763
Polar
3z2-r215.526
x2-y24.270
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.067 0.000 0.000
y 0.000 7.286 0.000
z 0.000 0.000 9.354


<r2> (average value of r2) Å2
<r2> 86.314
(<r2>)1/2 9.291