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

using model chemistry: MP2/aug-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 MP2/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-904.710688
Energy at 298.15K-904.712877
HF Energy-903.905611
Nuclear repulsion energy211.180702
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 MP2/aug-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 835 835 0.00      
2 Ag 613 613 0.00      
3 B1u 779 779 18.57      
4 B2u 783 783 5.05      
5 B3g 874 874 0.00      
6 B3u 469 469 16.20      

Unscaled Zero Point Vibrational Energy (zpe) 2176.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2176.6 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 MP2/aug-cc-pV(T+d)Z
ABC
0.41946 0.19529 0.13325

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pV(T+d)Z

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.162
S2 0.000 0.000 -1.162
N3 0.000 1.198 0.000
N4 0.000 -1.198 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.32371.66881.6688
S22.32371.66881.6688
N31.66881.66882.3958
N41.66881.66882.3958

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 88.249 S1 N4 S2 88.249
N3 S1 N4 91.751 N3 S2 N4 91.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability