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

using model chemistry: HF/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at HF/aug-cc-pCVTZ
 hartrees
Energy at 0K-903.918198
Energy at 298.15K 
HF Energy-903.918198
Nuclear repulsion energy219.267993
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 HF/aug-cc-pCVTZ
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 1128 1128 0.00      
2 Ag 751 751 0.00      
3 B1u 644 644 34.98      
4 B2u 971 971 92.25      
5 B3g 1067 1067 0.00      
6 B3u 552 552 26.97      

Unscaled Zero Point Vibrational Energy (zpe) 2556.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2556.4 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 HF/aug-cc-pCVTZ
ABC
0.46979 0.20538 0.14291

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.133
S2 0.000 0.000 -1.133
N3 0.000 1.132 0.000
N4 0.000 -1.132 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.26591.60151.6015
S22.26591.60151.6015
N31.60151.60152.2639
N41.60151.60152.2639

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 90.052 S1 N4 S2 90.052
N3 S1 N4 89.948 N3 S2 N4 89.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.741      
2 S 0.741      
3 N -0.741      
4 N -0.741      


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 -36.707 0.000 0.000
y 0.000 -41.322 0.000
z 0.000 0.000 -31.585
Traceless
 xyz
x -0.254 0.000 0.000
y 0.000 -7.175 0.000
z 0.000 0.000 7.429
Polar
3z2-r214.859
x2-y24.614
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.949 0.000 0.000
y 0.000 6.780 0.000
z 0.000 0.000 9.337


<r2> (average value of r2) Å2
<r2> 81.834
(<r2>)1/2 9.046