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

using model chemistry: B3LYP/aug-cc-pV(T+d)Z

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-pV(T+d)Z
 hartrees
Energy at 0K-905.909176
Energy at 298.15K-905.911381
HF Energy-905.909176
Nuclear repulsion energy213.600933
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-pV(T+d)Z
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 650 650 0.00      
3 B1u 649 649 0.61      
4 B2u 796 796 43.49      
5 B3g 923 923 0.00      
6 B3u 483 483 19.91      

Unscaled Zero Point Vibrational Energy (zpe) 2221.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2221.2 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-pV(T+d)Z
ABC
0.43913 0.19681 0.13590

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pV(T+d)Z

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.157
S2 0.000 0.000 -1.157
N3 0.000 1.171 0.000
N4 0.000 -1.171 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31481.64631.6463
S22.31481.64631.6463
N31.64631.64632.3416
N41.64631.64632.3416

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 89.341 S1 N4 S2 89.341
N3 S1 N4 90.659 N3 S2 N4 90.659
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.689      
2 S 0.689      
3 N -0.689      
4 N -0.689      


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 -36.571 0.000 0.000
y 0.000 -41.289 0.000
z 0.000 0.000 -31.486
Traceless
 xyz
x -0.184 0.000 0.000
y 0.000 -7.260 0.000
z 0.000 0.000 7.444
Polar
3z2-r214.888
x2-y24.718
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.195 0.000 0.000
y 0.000 7.291 0.000
z 0.000 0.000 9.465


<r2> (average value of r2) Å2
<r2> 84.821
(<r2>)1/2 9.210