return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-904.757781
Energy at 298.15K-904.759782
HF Energy-903.825310
Nuclear repulsion energy209.760763
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=FULL/6-311G**
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 835 792 0.00      
2 Ag 612 581 0.00      
3 B1u 743 705 4.79      
4 B2u 788 748 0.17      
5 B3g 883 838 0.00      
6 B3u 450 427 25.15      

Unscaled Zero Point Vibrational Energy (zpe) 2155.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2044.8 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=FULL/6-311G**
ABC
0.42369 0.18973 0.13105

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.179
S2 0.000 0.000 -1.179
N3 0.000 1.192 0.000
N4 0.000 -1.192 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.35751.67641.6764
S22.35751.67641.6764
N31.67641.67642.3838
N41.67641.67642.3838

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 89.364 S1 N4 S2 89.364
N3 S1 N4 90.636 N3 S2 N4 90.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability