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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-1809.007424
Energy at 298.15K-1809.012053
HF Energy-1807.592424
Nuclear repulsion energy748.343815
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 MP2/6-311G*
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 635 604 0.00      
2 A1 544 517 0.00      
3 A1 137 131 0.00      
4 A2 681 647 0.00      
5 A2 128 122 0.00      
6 B1 652 620 0.00      
7 B1 283 269 0.00      
8 B2 960 913 36.69      
9 B2 513 488 80.32      
10 B2 140 133 0.70      
11 E 2126 2020 18511.16      
11 E 2126 2020 18511.16      
12 E 778 739 173.85      
12 E 778 739 173.85      
13 E 538 511 183.31      
13 E 538 511 183.31      
14 E 433 412 0.44      
14 E 433 412 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 6211.0 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 5902.3 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 MP2/6-311G*
ABC
0.04502 0.04502 0.03111

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 1.361 1.361 0.000
N2 -1.361 1.361 0.000
N3 -1.361 -1.361 0.000
N4 1.361 -1.361 0.000
S5 0.000 1.617 0.900
S6 0.000 -1.617 0.900
S7 1.617 0.000 -0.900
S8 -1.617 0.000 -0.900

Atom - Atom Distances (Å)
  N1 N2 N3 N4 S5 S6 S7 S8
N12.72123.84842.72121.65123.39541.65123.3954
N22.72122.72123.84841.65123.39543.39541.6512
N33.84842.72122.72123.39541.65123.39541.6512
N42.72123.84842.72123.39541.65121.65123.3954
S51.65121.65123.39543.39543.23482.91012.9101
S63.39543.39541.65121.65123.23482.91012.9101
S71.65123.39543.39541.65122.91012.91013.2348
S83.39541.65121.65123.39542.91012.91013.2348

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 110.978 N1 S7 N4 110.978
N2 S8 N3 110.978 N3 S6 N4 110.978
S5 N1 S7 123.580 S5 N2 S8 123.580
S6 N3 S8 123.580 S6 N4 S7 123.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability