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

	hartrees
Energy at 0K	-1582.457996
Energy at 298.15K
HF Energy	-1582.164649
Nuclear repulsion energy	309.110129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	413	413	0.00
2	A₁	133	133	0.00
3	B₁	359	359	0.00
4	B₂	237	237	0.04
5	E	345	345	0.47
5	E	345	345	0.47

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.620	0.362
S2	0.000	-1.620	0.362
S3	-1.620	0.000	-0.362
S4	1.620	0.000	-0.362

	S1	S2	S3	S4
S1		3.2406	2.4030	2.4030
S2	3.2406		2.4030	2.4030
S3	2.4030	2.4030		3.2406
S4	2.4030	2.4030	3.2406

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

using model chemistry: MP3=FULL/3-21G

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	-1582.447570
Energy at 298.15K
HF Energy	-1582.104095
Nuclear repulsion energy	301.139533

Atom	y (Å)	z (Å)
S1	1.208	1.046
S2	-1.208	1.046
S3	1.635	-1.046
S4	-1.635	-1.046

	S1	S2	S3	S4
S1		2.4165	2.1353	3.5299
S2	2.4165		3.5299	2.1353
S3	2.1353	3.5299		3.2693
S4	3.5299	2.1353	3.2693

	hartrees
Energy at 0K	-1582.441190
Energy at 298.15K
HF Energy	-1582.092459
Nuclear repulsion energy	308.886713

Atom	y (Å)	z (Å)
S1	1.030	1.375
S2	1.030	-1.375
S3	-1.030	1.375
S4	-1.030	-1.375

	S1	S2	S3	S4
S1		2.7497	2.0604	3.4360
S2	2.7497		3.4360	2.0604
S3	2.0604	3.4360		2.7497
S4	3.4360	2.0604	2.7497

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.600		S1	S3	S4	47.600
S2	S1	S3	47.600		S2	S4	S3	47.600

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	101.519		S1	S3	S4	78.481
S2	S1	S3	101.519		S2	S4	S3	78.481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	637	637	0.00
2	A_g	310	310	0.00
3	A_u	189	189	0.00
4	B_1u	577	577	72.89
5	B_2u	222i	222i	1.40
6	B_3g	280	280	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/3-21G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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