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

using model chemistry: HF/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 HF/cc-pV(T+d)Z
 hartrees
Energy at 0K-903.914784
Energy at 298.15K-903.917034
HF Energy-903.914784
Nuclear repulsion energy219.449597
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/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 1132 1030 0.00      
2 Ag 754 687 0.00      
3 B1u 643 586 36.26      
4 B2u 977 889 90.01      
5 B3g 1072 976 0.00      
6 B3u 554 505 30.50      

Unscaled Zero Point Vibrational Energy (zpe) 2566.2 cm-1
Scaled (by 0.9103) Zero Point Vibrational Energy (zpe) 2336.0 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 HF/cc-pV(T+d)Z
ABC
0.46978 0.20594 0.14318

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.131
S2 0.000 0.000 -1.131
N3 0.000 1.132 0.000
N4 0.000 -1.132 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.26281.60041.6004
S22.26281.60041.6004
N31.60041.60042.2639
N41.60041.60042.2639

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 89.974 S1 N4 S2 89.974
N3 S1 N4 90.026 N3 S2 N4 90.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.440      
2 S 0.440      
3 N -0.440      
4 N -0.440      


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 -36.357 0.000 0.000
y 0.000 -40.963 0.000
z 0.000 0.000 -31.464
Traceless
 xyz
x -0.144 0.000 0.000
y 0.000 -7.052 0.000
z 0.000 0.000 7.195
Polar
3z2-r214.391
x2-y24.606
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.698 0.000 0.000
y 0.000 5.972 0.000
z 0.000 0.000 8.567


<r2> (average value of r2) Å2
<r2> 81.550
(<r2>)1/2 9.030