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

using model chemistry: B3PW91/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B3PW91/6-311+G(3df,2p)
 hartrees
Energy at 0K-905.752587
Energy at 298.15K-905.754678
HF Energy-905.752587
Nuclear repulsion energy214.754110
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 B3PW91/6-311+G(3df,2p)
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 964 923 0.00      
2 Ag 655 627 0.00      
3 B1u 682 653 0.31      
4 B2u 826 790 43.93      
5 B3g 950 910 0.00      
6 B3u 491 470 19.19      

Unscaled Zero Point Vibrational Energy (zpe) 2283.5 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 2186.0 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 B3PW91/6-311+G(3df,2p)
ABC
0.44181 0.19954 0.13746

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311+G(3df,2p)

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 1.167 0.000
N4 0.000 -1.167 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.29881.63821.6382
S22.29881.63821.6382
N31.63821.63822.3345
N41.63821.63822.3345

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 89.119 S1 N4 S2 89.119
N3 S1 N4 90.881 N3 S2 N4 90.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.401      
2 S 0.401      
3 N -0.401      
4 N -0.401      


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 -36.382 0.000 0.000
y 0.000 -40.726 0.000
z 0.000 0.000 -31.305
Traceless
 xyz
x -0.366 0.000 0.000
y 0.000 -6.883 0.000
z 0.000 0.000 7.249
Polar
3z2-r214.499
x2-y24.344
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.029 0.000 0.000
y 0.000 7.007 0.000
z 0.000 0.000 9.160


<r2> (average value of r2) Å2
<r2> 83.922
(<r2>)1/2 9.161