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

using model chemistry: BLYP/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 BLYP/cc-pCVTZ
 hartrees
Energy at 0K-905.883405
Energy at 298.15K-905.885315
HF Energy-905.883405
Nuclear repulsion energy209.790525
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 BLYP/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 861 861 0.00      
2 Ag 601 601 0.00      
3 B1u 602 602 0.40      
4 B2u 715 715 24.65      
5 B3g 860 860 0.00      
6 B3u 452 452 18.61      

Unscaled Zero Point Vibrational Energy (zpe) 2045.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2045.4 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 BLYP/cc-pCVTZ
ABC
0.41958 0.19103 0.13127

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

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 1.198 0.000
N4 0.000 -1.198 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.34951.67771.6777
S22.34951.67771.6777
N31.67771.67772.3955
N41.67771.67772.3955

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 88.890 S1 N4 S2 88.890
N3 S1 N4 91.110 N3 S2 N4 91.110
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.368      
2 S 0.368      
3 N -0.368      
4 N -0.368      


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 -36.310 0.000 0.000
y 0.000 -40.658 0.000
z 0.000 0.000 -31.478
Traceless
 xyz
x -0.242 0.000 0.000
y 0.000 -6.764 0.000
z 0.000 0.000 7.006
Polar
3z2-r214.013
x2-y24.348
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.968 0.000 0.000
y 0.000 6.509 0.000
z 0.000 0.000 8.796


<r2> (average value of r2) Å2
<r2> 86.824
(<r2>)1/2 9.318