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

using model chemistry: B2PLYP/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 B2PLYP/cc-pCVTZ
 hartrees
Energy at 0K-905.562662
Energy at 298.15K-905.564696
HF Energy-905.295127
Nuclear repulsion energy212.733205
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-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 899 899 0.00      
2 Ag 640 640 0.00      
3 B1u 666 666 0.03      
4 B2u 778 778 27.40      
5 B3g 905 905 0.00      
6 B3u 478 478 20.04      

Unscaled Zero Point Vibrational Energy (zpe) 2182.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2182.7 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-pCVTZ
ABC
0.43053 0.19669 0.13501

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.158
S2 0.000 0.000 -1.158
N3 0.000 1.182 0.000
N4 0.000 -1.182 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31541.65481.6548
S22.31541.65481.6548
N31.65481.65482.3648
N41.65481.65482.3648

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 88.791 S1 N4 S2 88.791
N3 S1 N4 91.209 N3 S2 N4 91.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.377      
2 S 0.377      
3 N -0.377      
4 N -0.377      


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 -36.327 0.000 0.000
y 0.000 -40.678 0.000
z 0.000 0.000 -31.577
Traceless
 xyz
x -0.200 0.000 0.000
y 0.000 -6.726 0.000
z 0.000 0.000 6.926
Polar
3z2-r213.852
x2-y24.351
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.890 0.000 0.000
y 0.000 6.262 0.000
z 0.000 0.000 8.497


<r2> (average value of r2) Å2
<r2> 85.070
(<r2>)1/2 9.223