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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	-1592.685776
Energy at 298.15K
HF Energy	-1592.685776
Nuclear repulsion energy	351.981667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	531	531
2	A₁	205	205
3	B₁	470	470
4	B₂	298	298
5	E	440	440
5	E	440	440

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.425	0.312
S2	0.000	-1.425	0.312
S3	-1.425	0.000	-0.312
S4	1.425	0.000	-0.312

	S1	S2	S3	S4
S1		2.8496	2.1093	2.1093
S2	2.8496		2.1093	2.1093
S3	2.1093	2.1093		2.8496
S4	2.1093	2.1093	2.8496

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

using model chemistry: B3PW91/cc-pCVTZ

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	-1592.713136
Energy at 298.15K
HF Energy	-1592.713136
Nuclear repulsion energy	333.587115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	699	699	6.83
2	A₁	397	397	4.94
3	A₁	111	111	0.31
4	A₂	218	218	0.00
5	B₂	670	670	117.20
6	B₂	341	341	0.18

Atom	y (Å)	z (Å)
S1	1.047	0.910
S2	-1.047	0.910
S3	1.603	-0.910
S4	-1.603	-0.910

	S1	S2	S3	S4
S1		2.0943	1.9032	3.2148
S2	2.0943		3.2148	1.9032
S3	1.9032	3.2148		3.2053
S4	3.2148	1.9032	3.2053

	hartrees
Energy at 0K	-1592.706891
Energy at 298.15K
HF Energy	-1592.706891
Nuclear repulsion energy	337.986429

Atom	y (Å)	z (Å)
S1	0.943	1.255
S2	0.943	-1.255
S3	-0.943	1.255
S4	-0.943	-1.255

	S1	S2	S3	S4
S1		2.5091	1.8857	3.1387
S2	2.5091		3.1387	1.8857
S3	1.8857	3.1387		2.5091
S4	3.1387	1.8857	2.5091

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.507		S1	S3	S4	47.507
S2	S1	S3	47.507		S2	S4	S3	47.507

<r²>	167.551
(<r²>)^1/2	12.944

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.971		S1	S3	S4	73.029
S2	S1	S3	106.971		S2	S4	S3	73.029

Number	Element	Mulliken
1	S	0.132
2	S	0.132
3	S	-0.132
4	S	-0.132

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

using model chemistry: B3PW91/cc-pCVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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