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

using model chemistry: B3LYPultrafine/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B3LYPultrafine/cc-pCVDZ
 hartrees
Energy at 0K-905.819735
Energy at 298.15K-905.821731
HF Energy-905.819735
Nuclear repulsion energy209.512424
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 B3LYPultrafine/cc-pCVDZ
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 911 911 0.00      
2 Ag 628 628 0.00      
3 B1u 642 642 5.66      
4 B2u 748 748 25.64      
5 B3g 918 918 0.00      
6 B3u 454 454 22.33      

Unscaled Zero Point Vibrational Energy (zpe) 2150.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2150.1 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 B3LYPultrafine/cc-pCVDZ
ABC
0.42558 0.18845 0.13062

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pCVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.183
S2 0.000 0.000 -1.183
N3 0.000 1.189 0.000
N4 0.000 -1.189 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.36551.67731.6773
S22.36551.67731.6773
N31.67731.67732.3785
N41.67731.67732.3785

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 89.685 S1 N4 S2 89.685
N3 S1 N4 90.315 N3 S2 N4 90.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.456      
2 S 0.456      
3 N -0.456      
4 N -0.456      


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 -36.100 0.000 0.000
y 0.000 -40.538 0.000
z 0.000 0.000 -31.021
Traceless
 xyz
x -0.321 0.000 0.000
y 0.000 -6.977 0.000
z 0.000 0.000 7.298
Polar
3z2-r214.595
x2-y24.438
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.969 0.000 0.000
y 0.000 5.652 0.000
z 0.000 0.000 7.871


<r2> (average value of r2) Å2
<r2> 86.980
(<r2>)1/2 9.326