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

using model chemistry: B3LYP/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-905.917176
Energy at 298.15K 
HF Energy-905.917176
Nuclear repulsion energy213.479862
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/aug-cc-pCVTZ
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 941 941 0.00      
2 Ag 649 649 0.00      
3 B1u 651 651 0.66      
4 B2u 795 795 43.18      
5 B3g 924 924 0.00      
6 B3u 482 482 19.90      

Unscaled Zero Point Vibrational Energy (zpe) 2221.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2221.0 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/aug-cc-pCVTZ
ABC
0.43880 0.19653 0.13574

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.158
S2 0.000 0.000 -1.158
N3 0.000 1.171 0.000
N4 0.000 -1.171 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31641.64721.6472
S22.31641.64721.6472
N31.64721.64722.3424
N41.64721.64722.3424

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 89.359 S1 N4 S2 89.359
N3 S1 N4 90.641 N3 S2 N4 90.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.632      
2 S 0.632      
3 N -0.632      
4 N -0.632      


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 -36.562 0.000 0.000
y 0.000 -41.303 0.000
z 0.000 0.000 -31.489
Traceless
 xyz
x -0.166 0.000 0.000
y 0.000 -7.277 0.000
z 0.000 0.000 7.444
Polar
3z2-r214.887
x2-y24.741
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.192 0.000 0.000
y 0.000 7.296 0.000
z 0.000 0.000 9.470


<r2> (average value of r2) Å2
<r2> 84.896
(<r2>)1/2 9.214