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All results from a given calculation for S4N4 (Tetrasulfur tetranitride)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-1808.776307
Energy at 298.15K-1808.781026
HF Energy-1807.517831
Nuclear repulsion energy790.400764
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 MP3/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 741 690 0.00      
2 A1 597 555 0.00      
3 A1 218 203 0.00      
4 A2 786 731 0.00      
5 A2 262 244 0.00      
6 B1 755 703 0.00      
7 B1 343 319 0.00      
8 B2 1030 959 100.57      
9 B2 585 544 96.65      
10 B2 160 149 0.39      
11 E 784 730 14.41      
11 E 784 730 14.42      
12 E 730 680 135.72      
12 E 730 680 135.72      
13 E 525 489 10.64      
13 E 525 489 10.63      
14 E 292 271 26.82      
14 E 291 271 26.86      

Unscaled Zero Point Vibrational Energy (zpe) 5070.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4717.6 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 MP3/6-31+G**
ABC
0.04978 0.04978 0.03888

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.303 1.303 0.000
N2 -1.303 1.303 0.000
N3 -1.303 -1.303 0.000
N4 1.303 -1.303 0.000
S5 0.000 1.379 0.976
S6 0.000 -1.379 0.976
S7 1.379 0.000 -0.976
S8 -1.379 0.000 -0.976

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.60663.68632.60661.63013.13811.63013.1381
N22.60662.60663.68631.63013.13813.13811.6301
N33.68632.60662.60663.13811.63013.13811.6301
N42.60663.68632.60663.13811.63011.63013.1381
S51.63011.63013.13813.13812.75852.75972.7597
S63.13813.13811.63011.63012.75852.75972.7597
S71.63013.13813.13811.63012.75972.75972.7585
S83.13811.63011.63013.13812.75972.75972.7585

picture of Tetrasulfur tetranitride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 S5 N2 106.172 N1 S7 N4 106.172
N2 S8 N3 106.172 N3 S6 N4 106.172
S5 N1 S7 115.663 S5 N2 S8 115.663
S6 N3 S8 115.663 S6 N4 S7 115.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability