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: B2PLYP=FULLultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-905.456686
Energy at 298.15K 
HF Energy-905.215558
Nuclear repulsion energy207.153612
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 B2PLYP=FULLultrafine/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 848 816 0.00      
2 Ag 605 582 0.00      
3 B1u 649 625 0.85      
4 B2u 714 687 15.56      
5 B3g 872 839 0.00      
6 B3u 440 423 15.46      

Unscaled Zero Point Vibrational Energy (zpe) 2063.7 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 1985.9 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 B2PLYP=FULLultrafine/aug-cc-pVDZ
ABC
0.41558 0.18437 0.12771

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 1.196
S2 0.000 0.000 -1.196
N3 0.000 1.203 0.000
N4 0.000 -1.203 0.000

Atom - Atom Distances (Å)
  S1 S2 N3 N4
S12.39161.69661.6966
S22.39161.69661.6966
N31.69661.69662.4070
N41.69661.69662.4070

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 89.632 S1 N4 S2 89.632
N3 S1 N4 90.368 N3 S2 N4 90.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability