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

using model chemistry: QCISD(T)=FULL/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at QCISD(T)=FULL/cc-pCVDZ
 hartrees
Energy at 0K-904.980405
Energy at 298.15K-904.982348
HF Energy-903.804528
Nuclear repulsion energy207.830562
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 QCISD(T)=FULL/cc-pCVDZ
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 874 874        
2 Ag 605 605        
3 B1u 625 625        
4 B2u 728 728        
5 B3g 895 895        
6 B3u 442 442        

Unscaled Zero Point Vibrational Energy (zpe) 2084.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2084.8 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 QCISD(T)=FULL/cc-pCVDZ
ABC
0.41830 0.18560 0.12856

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pCVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.192
S2 0.000 0.000 -1.192
N3 0.000 1.200 0.000
N4 0.000 -1.200 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.38361.69101.6910
S22.38361.69101.6910
N31.69101.69102.3991
N41.69101.69102.3991

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 89.629 S1 N4 S2 89.629
N3 S1 N4 90.371 N3 S2 N4 90.371
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability