return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBEultrafine/TZVP

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/TZVP
 hartrees
Energy at 0K-905.385646
Energy at 298.15K-905.387563
HF Energy-905.385646
Nuclear repulsion energy208.253281
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/TZVP
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 870 860 0.00      
2 Ag 594 587 0.00      
3 B1u 642 635 1.54      
4 B2u 724 716 21.26      
5 B3g 885 875 0.00      
6 B3u 435 430 19.53      

Unscaled Zero Point Vibrational Energy (zpe) 2074.7 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 2051.0 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 PBEPBEultrafine/TZVP
ABC
0.41473 0.18786 0.12929

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.185
S2 0.000 0.000 -1.185
N3 0.000 1.205 0.000
N4 0.000 -1.205 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.36921.68961.6896
S22.36921.68961.6896
N31.68961.68962.4095
N41.68961.68962.4095

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 89.036 S1 N4 S2 89.036
N3 S1 N4 90.964 N3 S2 N4 90.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.304      
2 S 0.304      
3 N -0.304      
4 N -0.304      


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 -36.537 0.000 0.000
y 0.000 -41.598 0.000
z 0.000 0.000 -31.545
Traceless
 xyz
x 0.034 0.000 0.000
y 0.000 -7.556 0.000
z 0.000 0.000 7.522
Polar
3z2-r215.045
x2-y25.060
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.405 0.000 0.000
y 0.000 6.665 0.000
z 0.000 0.000 8.491


<r2> (average value of r2) Å2
<r2> 88.061
(<r2>)1/2 9.384