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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-904.390024
Energy at 298.15K-904.392128
HF Energy-903.772252
Nuclear repulsion energy211.988489
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 MP3/6-31+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 1004 934 0.00      
2 Ag 658 612 0.00      
3 B1u 728 677 5.11      
4 B2u 847 788 32.83      
5 B3g 987 918 0.00      
6 B3u 464 431 29.65      

Unscaled Zero Point Vibrational Energy (zpe) 2343.4 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2180.6 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 MP3/6-31+G**
ABC
0.44692 0.18984 0.13324

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.178
S2 0.000 0.000 -1.178
N3 0.000 1.161 0.000
N4 0.000 -1.161 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.35681.65391.6539
S22.35681.65391.6539
N31.65391.65392.3211
N41.65391.65392.3211

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 90.877 S1 N4 S2 90.877
N3 S1 N4 89.123 N3 S2 N4 89.123
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability