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

using model chemistry: CISD/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 CISD/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-904.569553
Energy at 298.15K-904.571894
HF Energy-903.917525
Nuclear repulsion energy217.335194
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/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 1057 1057 0.00      
2 Ag 709 709 0.00      
3 B1u 695 695 7.02      
4 B2u 918 918 62.80      
5 B3g 1019 1019 0.00      
6 B3u 524 524 23.54      

Unscaled Zero Point Vibrational Energy (zpe) 2460.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2460.3 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/aug-cc-pV(T+d)Z
ABC
0.45699 0.20306 0.14059

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.139
S2 0.000 0.000 -1.139
N3 0.000 1.148 0.000
N4 0.000 -1.148 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.27881.61721.6172
S22.27881.61721.6172
N31.61721.61722.2953
N41.61721.61722.2953

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 89.586 S1 N4 S2 89.586
N3 S1 N4 90.414 N3 S2 N4 90.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability