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

using model chemistry: CCSD=FULL/cc-pV(T+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 CCSD=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-904.905174
Energy at 298.15K-904.907304
HF Energy-903.911749
Nuclear repulsion energy215.509601
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 CCSD=FULL/cc-pV(T+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 992 992 0.00      
2 Ag 679 679 0.00      
3 B1u 668 668 3.97      
4 B2u 861 861 46.49      
5 B3g 970 970 0.00      
6 B3u 503 503 23.11      

Unscaled Zero Point Vibrational Energy (zpe) 2336.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2336.6 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 CCSD=FULL/cc-pV(T+d)Z
ABC
0.44508 0.20090 0.13842

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.146
S2 0.000 0.000 -1.146
N3 0.000 1.163 0.000
N4 0.000 -1.163 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.29111.63241.6324
S22.29111.63241.6324
N31.63241.63242.3259
N41.63241.63242.3259

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 89.136 S1 N4 S2 89.136
N3 S1 N4 90.864 N3 S2 N4 90.864
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability