return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4=FULL/cc-pV(D+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=FULL/cc-pV(D+d)Z
 hartrees
Energy at 0K-904.614434
Energy at 298.15K 
HF Energy-903.816078
Nuclear repulsion energy208.136548
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/cc-pV(D+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 779 779        
2 Ag 595 595        
3 B1u 612 612        
4 B2u 699 699        
5 B3g 843 843        
6 B3u 447 447        

Unscaled Zero Point Vibrational Energy (zpe) 1987.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1987.2 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/cc-pV(D+d)Z
ABC
0.40985 0.18899 0.12935

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.181
S2 0.000 0.000 -1.181
N3 0.000 1.212 0.000
N4 0.000 -1.212 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.36211.69221.6922
S22.36211.69221.6922
N31.69221.69222.4238
N41.69221.69222.4238

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 88.524 S1 N4 S2 88.524
N3 S1 N4 91.476 N3 S2 N4 91.476
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability