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

using model chemistry: MP4/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 MP4/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-904.770090
Energy at 298.15K-904.772179
HF Energy-903.902543
Nuclear repulsion energy210.129721
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/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 802 802        
2 Ag 603 603        
3 B1u 651 651        
4 B2u 727 727        
5 B3g 850 850        
6 B3u 454 454        

Unscaled Zero Point Vibrational Energy (zpe) 2043.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2043.6 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/aug-cc-pV(T+d)Z
ABC
0.41462 0.19359 0.13197

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pV(T+d)Z

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.167
S2 0.000 0.000 -1.167
N3 0.000 1.205 0.000
N4 0.000 -1.205 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.33401.67741.6774
S22.33401.67741.6774
N31.67741.67742.4098
N41.67741.67742.4098

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 88.168 S1 N4 S2 88.168
N3 S1 N4 91.832 N3 S2 N4 91.832
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability