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

	hartrees
Energy at 0K	-1591.044172
Energy at 298.15K
HF Energy	-1590.151431
Nuclear repulsion energy	350.933020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	534	534	0.00
2	A₁	207	207	0.00
3	B₁	487	487	0.00
4	B₂	321	321	0.01
5	E	459	459	0.06
5	E	459	459	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.429	0.313
S2	0.000	-1.429	0.313
S3	-1.429	0.000	-0.313
S4	1.429	0.000	-0.313

	S1	S2	S3	S4
S1		2.8577	2.1157	2.1157
S2	2.8577		2.1157	2.1157
S3	2.1157	2.1157		2.8577
S4	2.1157	2.1157	2.8577

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

using model chemistry: MP3=FULL/daug-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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	hartrees
Energy at 0K	-1591.054693
Energy at 298.15K
HF Energy	-1590.125397
Nuclear repulsion energy	333.299608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	694	694	4.35
2	A₁	427	427	5.04
3	A₁	146	146	0.12
4	A₂	209	209	0.00
5	B₂	753	753	12.23
6	B₂	341	341	2.12

Atom	y (Å)	z (Å)
S1	1.041	0.914
S2	-1.041	0.914
S3	1.603	-0.914
S4	-1.603	-0.914

	S1	S2	S3	S4
S1		2.0812	1.9129	3.2139
S2	2.0812		3.2139	1.9129
S3	1.9129	3.2139		3.2050
S4	3.2139	1.9129	3.2050

	hartrees
Energy at 0K	-1591.042509
Energy at 298.15K
HF Energy	-1590.090990
Nuclear repulsion energy	336.805128

Atom	y (Å)	z (Å)
S1	0.941	1.266
S2	0.941	-1.266
S3	-0.941	1.266
S4	-0.941	-1.266

	S1	S2	S3	S4
S1		2.5322	1.8823	3.1552
S2	2.5322		3.1552	1.8823
S3	1.8823	3.1552		2.5322
S4	3.1552	1.8823	2.5322

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.517		S1	S3	S4	47.517
S2	S1	S3	47.517		S2	S4	S3	47.517

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.082		S1	S3	S4	72.918
S2	S1	S3	107.082		S2	S4	S3	72.918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	791	791	0.00
2	A_g	303	303	0.00
3	A_u	243	243	0.00
4	B_1u	1092	1092	8274.80
5	B_2u	210i	210i	17.79
6	B_3g	344	344	0.00

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: MP3=FULL/daug-cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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