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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-904.671488
Energy at 298.15K-904.673575
HF Energy-903.898010
Nuclear repulsion energy213.379003
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/cc-pVTZ
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 967 924 0.00      
2 Ag 667 637 0.00      
3 B1u 653 624 7.12      
4 B2u 827 790 44.08      
5 B3g 957 914 0.00      
6 B3u 488 466 21.71      

Unscaled Zero Point Vibrational Energy (zpe) 2279.2 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2177.7 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/cc-pVTZ
ABC
0.43768 0.19655 0.13564

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.158
S2 0.000 0.000 -1.158
N3 0.000 1.173 0.000
N4 0.000 -1.173 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31631.64821.6482
S22.31631.64821.6482
N31.64821.64822.3454
N41.64821.64822.3454

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 89.283 S1 N4 S2 89.283
N3 S1 N4 90.717 N3 S2 N4 90.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability