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

using model chemistry: MP2=FULL/cc-pV(D+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 MP2=FULL/cc-pV(D+d)Z
 hartrees
Energy at 0K-904.572760
Energy at 298.15K 
HF Energy-903.818893
Nuclear repulsion energy209.100662
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/cc-pV(D+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 810 810 0.00      
2 Ag 604 604 0.00      
3 B1u 741 741 6.27      
4 B2u 778 778 0.20      
5 B3g 866 866 0.00      
6 B3u 461 461 19.94      

Unscaled Zero Point Vibrational Energy (zpe) 2129.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2129.2 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/cc-pV(D+d)Z
ABC
0.41366 0.19072 0.13054

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(D+d)Z

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.176
S2 0.000 0.000 -1.176
N3 0.000 1.206 0.000
N4 0.000 -1.206 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.35141.68451.6845
S22.35141.68451.6845
N31.68451.68452.4126
N41.68451.68452.4126

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 88.529 S1 N4 S2 88.529
N3 S1 N4 91.471 N3 S2 N4 91.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability