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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	-1591.971087
Energy at 298.15K
HF Energy	-1591.971087
Nuclear repulsion energy	343.446040

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	477	471	0.00	47.12	0.07	0.13
2	A₁	195	192	0.00	3.42	0.75	0.86
3	B₁	379	374	0.00	37.13	0.75	0.86
4	B₂	285	281	0.32	14.83	0.75	0.86
5	E	369	364	0.86	5.60	0.75	0.86
5	E	369	364	0.86	5.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.458	0.325
S2	0.000	-1.458	0.325
S3	-1.458	0.000	-0.325
S4	1.458	0.000	-0.325

	S1	S2	S3	S4
S1		2.9167	2.1627	2.1627
S2	2.9167		2.1627	2.1627
S3	2.1627	2.1627		2.9167
S4	2.1627	2.1627	2.9167

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

using model chemistry: PBEPBEultrafine/6-31G**

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	-1592.022673
Energy at 298.15K
HF Energy	-1592.022673
Nuclear repulsion energy	327.328581

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	692	682	0.00	35.70	0.27	0.43
2	A₁	262	259	0.00	27.86	0.27	0.43
3	A₁	13	12	12.06	0.00	0.68	0.81
4	A₂	229	226	0.00	0.00	0.75	0.86
5	B₂	653	644	99.51	0.00	0.75	0.86
6	B₂	315	310	0.00	16.82	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.304	0.965
S2	-1.304	0.965
S3	1.312	-0.965
S4	-1.312	-0.965

	S1	S2	S3	S4
S1		2.6088	1.9294	3.2508
S2	2.6088		3.2508	1.9294
S3	1.9294	3.2508		2.6240
S4	3.2508	1.9294	2.6240

Atom	y (Å)	z (Å)
S1	0.965	1.308
S2	0.965	-1.308
S3	-0.965	1.308
S4	-0.965	-1.308

	S1	S2	S3	S4
S1		2.6166	1.9293	3.2510
S2	2.6166		3.2510	1.9293
S3	1.9293	3.2510		2.6166
S4	3.2510	1.9293	2.6166

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.599		S1	S3	S4	47.599
S2	S1	S3	47.599		S2	S4	S3	47.599

<r²>	175.037
(<r²>)^1/2	13.230

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.225		S1	S3	S4	89.775
S2	S1	S3	90.225		S2	S4	S3	89.775

Number	Element	Mulliken
1	S	0.001
2	S	0.001
3	S	-0.001
4	S	-0.001

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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