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: B2PLYP/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 B2PLYP/cc-pV(T+d)Z
 hartrees
Energy at 0K-905.557625
Energy at 298.15K-905.559654
HF Energy-905.292229
Nuclear repulsion energy212.842646
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 B2PLYP/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 900 900 0.00      
2 Ag 641 641 0.00      
3 B1u 665 665 0.02      
4 B2u 779 779 28.26      
5 B3g 904 904 0.00      
6 B3u 479 479 20.38      

Unscaled Zero Point Vibrational Energy (zpe) 2183.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2183.5 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 B2PLYP/cc-pV(T+d)Z
ABC
0.43086 0.19693 0.13516

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pV(T+d)Z

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.157
S2 0.000 0.000 -1.157
N3 0.000 1.182 0.000
N4 0.000 -1.182 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31401.65401.6540
S22.31401.65401.6540
N31.65401.65402.3639
N41.65401.65402.3639

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 88.778 S1 N4 S2 88.778
N3 S1 N4 91.222 N3 S2 N4 91.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.375      
2 S 0.375      
3 N -0.375      
4 N -0.375      


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 -36.347 0.000 0.000
y 0.000 -40.705 0.000
z 0.000 0.000 -31.588
Traceless
 xyz
x -0.200 0.000 0.000
y 0.000 -6.738 0.000
z 0.000 0.000 6.938
Polar
3z2-r213.876
x2-y24.358
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.799 0.000 0.000
y 0.000 6.246 0.000
z 0.000 0.000 8.479


<r2> (average value of r2) Å2
<r2> 85.015
(<r2>)1/2 9.220