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

using model chemistry: M06-2X/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-905.792532
Energy at 298.15K-905.794668
HF Energy-905.792532
Nuclear repulsion energy215.134414
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/cc-pVTZ
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 1008 962 0.00      
2 Ag 672 642 0.00      
3 B1u 688 657 7.15      
4 B2u 868 829 50.47      
5 B3g 994 949 0.00      
6 B3u 492 470 24.68      

Unscaled Zero Point Vibrational Energy (zpe) 2360.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2254.9 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/cc-pVTZ
ABC
0.44493 0.19980 0.13788

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.149
S2 0.000 0.000 -1.149
N3 0.000 1.163 0.000
N4 0.000 -1.163 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.29741.63471.6347
S22.29741.63471.6347
N31.63471.63472.3263
N41.63471.63472.3263

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 89.285 S1 N4 S2 89.285
N3 S1 N4 90.715 N3 S2 N4 90.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.380      
2 S 0.380      
3 N -0.380      
4 N -0.380      


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 -36.207 0.000 0.000
y 0.000 -40.822 0.000
z 0.000 0.000 -31.179
Traceless
 xyz
x -0.206 0.000 0.000
y 0.000 -7.129 0.000
z 0.000 0.000 7.336
Polar
3z2-r214.671
x2-y24.615
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.802 0.000 0.000
y 0.000 6.237 0.000
z 0.000 0.000 8.659


<r2> (average value of r2) Å2
<r2> 83.692
(<r2>)1/2 9.148