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

using model chemistry: BLYP/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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-905.778200
Energy at 298.15K-905.780006
HF Energy-905.778200
Nuclear repulsion energy204.841210
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 BLYP/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 829 830 0.00      
2 Ag 566 567 0.00      
3 B1u 594 595 4.43      
4 B2u 664 665 11.65      
5 B3g 848 849 0.00      
6 B3u 418 418 17.59      

Unscaled Zero Point Vibrational Energy (zpe) 1958.9 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 1962.0 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 BLYP/cc-pVDZ
ABC
0.40470 0.18075 0.12495

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.208
S2 0.000 0.000 -1.208
N3 0.000 1.220 0.000
N4 0.000 -1.220 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.41541.71641.7164
S22.41541.71641.7164
N31.71641.71642.4391
N41.71641.71642.4391

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 89.439 S1 N4 S2 89.439
N3 S1 N4 90.561 N3 S2 N4 90.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.422      
2 S 0.422      
3 N -0.422      
4 N -0.422      


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 -36.206 0.000 0.000
y 0.000 -40.167 0.000
z 0.000 0.000 -31.152
Traceless
 xyz
x -0.546 0.000 0.000
y 0.000 -6.488 0.000
z 0.000 0.000 7.035
Polar
3z2-r214.070
x2-y23.961
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.984 0.000 0.000
y 0.000 5.881 0.000
z 0.000 0.000 8.087


<r2> (average value of r2) Å2
<r2> 89.882
(<r2>)1/2 9.481