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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pV(T+d)Z
 hartrees
Energy at 0K-905.439991
Energy at 298.15K-905.441982
HF Energy-905.439991
Nuclear repulsion energy212.027052
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 PBEPBEultrafine/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 895 895 0.00      
2 Ag 615 615 0.00      
3 B1u 651 651 0.03      
4 B2u 767 767 28.43      
5 B3g 900 900 0.00      
6 B3u 466 466 18.37      

Unscaled Zero Point Vibrational Energy (zpe) 2146.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2146.2 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 PBEPBEultrafine/cc-pV(T+d)Z
ABC
0.42396 0.19651 0.13427

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

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 1.192 0.000
N4 0.000 -1.192 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31651.66171.6617
S22.31651.66171.6617
N31.66171.66172.3831
N41.66171.66172.3831

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 88.376 S1 N4 S2 88.376
N3 S1 N4 91.624 N3 S2 N4 91.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.357      
2 S 0.357      
3 N -0.357      
4 N -0.357      


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 -36.149 0.000 0.000
y 0.000 -40.276 0.000
z 0.000 0.000 -31.479
Traceless
 xyz
x -0.272 0.000 0.000
y 0.000 -6.461 0.000
z 0.000 0.000 6.733
Polar
3z2-r213.466
x2-y24.127
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.881 0.000 0.000
y 0.000 6.414 0.000
z 0.000 0.000 8.630


<r2> (average value of r2) Å2
<r2> 85.271
(<r2>)1/2 9.234