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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	-1590.826149
Energy at 298.15K
HF Energy	-1590.147878
Nuclear repulsion energy	351.261875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	535	508	35.75	0.04	0.07
2	A₁	210	200	2.58	0.74	0.85
3	B₁	477	453	14.88	0.75	0.86
4	B₂	302	287	7.88	0.75	0.86
5	E	448	426	4.53	0.75	0.86
5	E	448	426	4.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.424	0.325
S2	0.000	-1.424	0.325
S3	-1.424	0.000	-0.325
S4	1.424	0.000	-0.325

	S1	S2	S3	S4
S1		2.8477	2.1157	2.1157
S2	2.8477		2.1157	2.1157
S3	2.1157	2.1157		2.8477
S4	2.1157	2.1157	2.8477

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

using model chemistry: MP2/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	-1590.894012
Energy at 298.15K
HF Energy	-1590.079291
Nuclear repulsion energy	327.635739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	655	622	0.00	2890.89	0.33	0.50
2	A₁	446	424	0.32	0.00	0.33	0.50
3	A₁	228	217	0.00	0.00	0.33	0.50
4	A₂	228	216	0.00	0.44	0.75	0.86
5	B₂	4523	4294	0.00	0.00	0.75	0.86
6	B₂	309	294	0.00	1511.18	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.304	0.966
S2	-1.304	0.966
S3	1.304	-0.966
S4	-1.304	-0.966

	S1	S2	S3	S4
S1		2.6075	1.9321	3.2452
S2	2.6075		3.2452	1.9321
S3	1.9321	3.2452		2.6072
S4	3.2452	1.9321	2.6072

	S1	S2	S3	S4
S1		2.6074	1.9322	3.2453
S2	2.6074		3.2453	1.9322
S3	1.9322	3.2453		2.6074
S4	3.2453	1.9322	2.6074

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.701		S1	S3	S4	47.701
S2	S1	S3	47.701		S2	S4	S3	47.701

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.995		S1	S3	S4	90.005
S2	S1	S3	89.995		S2	S4	S3	90.005

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: MP2/cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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