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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-904.403582
Energy at 298.15K-904.405535
HF Energy-903.762065
Nuclear repulsion energy208.076243
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 MP2/6-31+G**
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 816 767 0.00      
2 Ag 588 553 0.00      
3 B1u 747 703 5.74      
4 B2u 782 735 1.20      
5 B3g 871 819 0.00      
6 B3u 432 406 21.15      

Unscaled Zero Point Vibrational Energy (zpe) 2117.6 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1991.8 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 MP2/6-31+G**
ABC
0.41830 0.18630 0.12889

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.190
S2 0.000 0.000 -1.190
N3 0.000 1.200 0.000
N4 0.000 -1.200 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.37921.68941.6894
S22.37921.68941.6894
N31.68941.68942.3992
N41.68941.68942.3992

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 89.520 S1 N4 S2 89.520
N3 S1 N4 90.480 N3 S2 N4 90.480
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability