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

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-904.674983
Energy at 298.15K-904.677033
HF Energy-903.888568
Nuclear repulsion energy211.830529
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 MP2/6-311+G(3df,2p)
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 852 804 0.00      
2 Ag 621 585 0.00      
3 B1u 783 739 17.57      
4 B2u 791 746 7.17      
5 B3g 886 836 0.00      
6 B3u 475 449 17.11      

Unscaled Zero Point Vibrational Energy (zpe) 2204.1 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 2079.4 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 MP2/6-311+G(3df,2p)
ABC
0.42428 0.19581 0.13398

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.160
S2 0.000 0.000 -1.160
N3 0.000 1.191 0.000
N4 0.000 -1.191 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.32061.66281.6628
S22.32061.66281.6628
N31.66281.66282.3822
N41.66281.66282.3822

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 88.500 S1 N4 S2 88.500
N3 S1 N4 91.500 N3 S2 N4 91.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability