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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	3	yes	D2H	¹A_G

	hartrees
Energy at 0K	-1591.239676
Energy at 298.15K
HF Energy	-1590.166396
Nuclear repulsion energy	351.361179

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.425	0.318
S2	0.000	-1.425	0.318
S3	-1.425	0.000	-0.318
S4	1.425	0.000	-0.318

	S1	S2	S3	S4
S1		2.8510	2.1140	2.1140
S2	2.8510		2.1140	2.1140
S3	2.1140	2.1140		2.8510
S4	2.1140	2.1140	2.8510

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.601		S1	S3	S4	47.601
S2	S1	S3	47.601		S2	S4	S3	47.601

All results from a given calculation for S₄ (Sulfur tetramer)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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

	hartrees
Energy at 0K	-1591.260303
Energy at 298.15K
HF Energy	-1590.105504
Nuclear repulsion energy	333.210932

	hartrees
Energy at 0K	-1591.260130
Energy at 298.15K
HF Energy	-1590.105312
Nuclear repulsion energy	335.117574

Atom	y (Å)	z (Å)
S1	0.948	1.270
S2	0.948	-1.270
S3	-0.948	1.270
S4	-0.948	-1.270

	S1	S2	S3	S4
S1		2.5395	1.8955	3.1689
S2	2.5395		3.1689	1.8955
S3	1.8955	3.1689		2.5395
S4	3.1689	1.8955	2.5395

All results from a given calculation for S4 (Sulfur tetramer)

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

All results from a given calculation for S₄ (Sulfur tetramer)