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

using model chemistry: MP4=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-904.866348
Energy at 298.15K-904.868258
HF Energy-903.891657
Nuclear repulsion energy209.523383
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 MP4=FULL/aug-cc-pVTZ
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 796 772        
2 Ag 599 580        
3 B1u 657 637        
4 B2u 721 698        
5 B3g 850 824        
6 B3u 449 435        

Unscaled Zero Point Vibrational Energy (zpe) 2035.1 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 1972.6 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 MP4=FULL/aug-cc-pVTZ
ABC
0.41386 0.19197 0.13114

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.172
S2 0.000 0.000 -1.172
N3 0.000 1.206 0.000
N4 0.000 -1.206 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.34381.68161.6816
S22.34381.68161.6816
N31.68161.68162.4120
N41.68161.68162.4120

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 88.357 S1 N4 S2 88.357
N3 S1 N4 91.643 N3 S2 N4 91.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability