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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	2	no	C2V	¹A₁
1	3	yes	D2H	¹A_G

	hartrees
Energy at 0K	-1591.056830
Energy at 298.15K
HF Energy	-1590.147596
Nuclear repulsion energy	349.678622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	523	504
2	A₁	205	197
3	B₁	466	448
4	B₂	301	290
5	E	438	422
5	E	438	422

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.432	0.322
S2	0.000	-1.432	0.322
S3	-1.432	0.000	-0.322
S4	1.432	0.000	-0.322

	S1	S2	S3	S4
S1		2.8632	2.1246	2.1246
S2	2.8632		2.1246	2.1246
S3	2.1246	2.1246		2.8632
S4	2.1246	2.1246	2.8632

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

using model chemistry: MP4=FULL/cc-pVTZ

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	-1591.105330
Energy at 298.15K
HF Energy	-1590.077770
Nuclear repulsion energy	326.829792

Atom	y (Å)	z (Å)
S1	1.304	0.970
S2	-1.304	0.970
S3	1.305	-0.970
S4	-1.305	-0.970

	S1	S2	S3	S4
S1		2.6089	1.9399	3.2512
S2	2.6089		3.2512	1.9399
S3	1.9399	3.2512		2.6092
S4	3.2512	1.9399	2.6092

	S1	S2	S3	S4
S1		2.6091	1.9398	3.2512
S2	2.6091		3.2512	1.9398
S3	1.9398	3.2512		2.6091
S4	3.2512	1.9398	2.6091

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.637		S1	S3	S4	47.637
S2	S1	S3	47.637		S2	S4	S3	47.637

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.006		S1	S3	S4	89.994
S2	S1	S3	90.006		S2	S4	S3	89.994

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.000		S1	S3	S4	90.000
S2	S1	S3	90.000		S2	S4	S3	90.000

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

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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