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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/cc-pV(T+d)Z
 hartrees
Energy at 0K-905.624659
Energy at 298.15K 
HF Energy-905.292477
Nuclear repulsion energy213.072714
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-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 903 903 0.00      
2 Ag 642 642 0.00      
3 B1u 667 667 0.01      
4 B2u 782 782 28.85      
5 B3g 907 907 0.00      
6 B3u 480 480 20.56      

Unscaled Zero Point Vibrational Energy (zpe) 2189.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2189.6 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 B2PLYP=FULLultrafine/cc-pV(T+d)Z
ABC
0.43172 0.19738 0.13545

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pV(T+d)Z

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.156
S2 0.000 0.000 -1.156
N3 0.000 1.181 0.000
N4 0.000 -1.181 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.31141.65221.6522
S22.31141.65221.6522
N31.65221.65222.3616
N41.65221.65222.3616

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 88.770 S1 N4 S2 88.770
N3 S1 N4 91.230 N3 S2 N4 91.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability