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: PBE1PBE/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 PBE1PBE/cc-pVDZ
 hartrees
Energy at 0K-905.388700
Energy at 298.15K-905.390770
HF Energy-905.388700
Nuclear repulsion energy211.316567
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 PBE1PBE/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 954 917 0.00      
2 Ag 646 621 0.00      
3 B1u 694 667 5.44      
4 B2u 805 774 30.24      
5 B3g 965 928 0.00      
6 B3u 470 452 23.15      

Unscaled Zero Point Vibrational Energy (zpe) 2266.8 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 2179.6 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 PBE1PBE/cc-pVDZ
ABC
0.43099 0.19227 0.13296

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.171
S2 0.000 0.000 -1.171
N3 0.000 1.182 0.000
N4 0.000 -1.182 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.34191.66371.6637
S22.34191.66371.6637
N31.66371.66372.3636
N41.66371.66372.3636

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 89.473 S1 N4 S2 89.473
N3 S1 N4 90.527 N3 S2 N4 90.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.472      
2 S 0.472      
3 N -0.472      
4 N -0.472      


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 -36.091 0.000 0.000
y 0.000 -40.478 0.000
z 0.000 0.000 -31.058
Traceless
 xyz
x -0.324 0.000 0.000
y 0.000 -6.903 0.000
z 0.000 0.000 7.226
Polar
3z2-r214.453
x2-y24.386
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.967 0.000 0.000
y 0.000 5.601 0.000
z 0.000 0.000 7.779


<r2> (average value of r2) Å2
<r2> 85.836
(<r2>)1/2 9.265