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

using model chemistry: CISD/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 CISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-904.555429
Energy at 298.15K-904.557641
HF Energy-903.913954
Nuclear repulsion energy217.460051
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 CISD/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 1060 1060 0.00      
2 Ag 715 715 0.00      
3 B1u 693 693 8.16      
4 B2u 924 924 59.87      
5 B3g 1023 1023 0.00      
6 B3u 528 528 26.58      

Unscaled Zero Point Vibrational Energy (zpe) 2471.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2471.6 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 CISD/cc-pV(T+d)Z
ABC
0.45637 0.20363 0.14080

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.138
S2 0.000 0.000 -1.138
N3 0.000 1.148 0.000
N4 0.000 -1.148 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.27571.61671.6167
S22.27571.61671.6167
N31.61671.61672.2969
N41.61671.61672.2969

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 89.468 S1 N4 S2 89.468
N3 S1 N4 90.532 N3 S2 N4 90.532
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability