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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/cc-pCVDZ
 hartrees
Energy at 0K-905.565251
Energy at 298.15K 
HF Energy-905.200556
Nuclear repulsion energy208.349052
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 B2PLYP=FULLultrafine/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 858 858 0.00      
2 Ag 611 611 0.00      
3 B1u 649 649 2.21      
4 B2u 725 725 12.64      
5 B3g 886 886 0.00      
6 B3u 448 448 20.35      

Unscaled Zero Point Vibrational Energy (zpe) 2087.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2087.7 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 B2PLYP=FULLultrafine/cc-pCVDZ
ABC
0.41740 0.18736 0.12932

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pCVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.186
S2 0.000 0.000 -1.186
N3 0.000 1.201 0.000
N4 0.000 -1.201 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.37241.68791.6879
S22.37241.68791.6879
N31.68791.68792.4017
N41.68791.68792.4017

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 89.296 S1 N4 S2 89.296
N3 S1 N4 90.704 N3 S2 N4 90.704
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability