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: PBEPBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-905.349095
Energy at 298.15K-905.351004
HF Energy-905.349095
Nuclear repulsion energy207.281062
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 PBEPBE/cc-pVDZ
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 865 860 0.00      
2 Ag 584 581 0.00      
3 B1u 644 640 2.66      
4 B2u 717 713 14.64      
5 B3g 890 885 0.00      
6 B3u 437 434 18.14      

Unscaled Zero Point Vibrational Energy (zpe) 2068.0 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 2056.0 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 PBEPBE/cc-pVDZ
ABC
0.41046 0.18623 0.12811

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.190
S2 0.000 0.000 -1.190
N3 0.000 1.211 0.000
N4 0.000 -1.211 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.37961.69771.6977
S22.37961.69771.6977
N31.69771.69772.4220
N41.69771.69772.4220

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 88.989 S1 N4 S2 88.989
N3 S1 N4 91.011 N3 S2 N4 91.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.430      
2 S 0.430      
3 N -0.430      
4 N -0.430      


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 -36.178 0.000 0.000
y 0.000 -40.106 0.000
z 0.000 0.000 -31.232
Traceless
 xyz
x -0.510 0.000 0.000
y 0.000 -6.401 0.000
z 0.000 0.000 6.910
Polar
3z2-r213.820
x2-y23.927
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.001 0.000 0.000
y 0.000 5.815 0.000
z 0.000 0.000 7.952


<r2> (average value of r2) Å2
<r2> 88.214
(<r2>)1/2 9.392