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

using model chemistry: QCISD/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at QCISD/aug-cc-pCVTZ
 hartrees
Energy at 0K-904.706153
Energy at 298.15K 
HF Energy-903.913943
Nuclear repulsion energy214.415423
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 QCISD/aug-cc-pCVTZ
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 972 972 0.00      
2 Ag 666 666 0.00      
3 B1u 648 648 4.70      
4 B2u 835 835 50.21      
5 B3g 955 955 0.00      
6 B3u 491 491 19.32      

Unscaled Zero Point Vibrational Energy (zpe) 2283.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2283.5 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 QCISD/aug-cc-pCVTZ
ABC
0.44197 0.19846 0.13696

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.153
S2 0.000 0.000 -1.153
N3 0.000 1.167 0.000
N4 0.000 -1.167 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.30511.64021.6402
S22.30511.64021.6402
N31.64021.64022.3340
N41.64021.64022.3340

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 89.286 S1 N4 S2 89.286
N3 S1 N4 90.714 N3 S2 N4 90.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability