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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	-1590.524809
Energy at 298.15K
HF Energy	-1589.975333
Nuclear repulsion energy	345.799143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	483	463
2	A₁	201	193
3	B₁	422	405
4	B₂	322	309
5	E	402	386
5	E	402	386

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.451	0.316
S2	0.000	-1.451	0.316
S3	-1.451	0.000	-0.316
S4	1.451	0.000	-0.316

	S1	S2	S3	S4
S1		2.9014	2.1468	2.1468
S2	2.9014		2.1468	2.1468
S3	2.1468	2.1468		2.9014
S4	2.1468	2.1468	2.9014

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

using model chemistry: QCISD(T)/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	-1590.560215
Energy at 298.15K
HF Energy	-1589.938231
Nuclear repulsion energy	324.159222

Atom	y (Å)	z (Å)
S1	1.137	0.941
S2	-1.137	0.941
S3	1.585	-0.941
S4	-1.585	-0.941

	S1	S2	S3	S4
S1		2.2734	1.9354	3.3096
S2	2.2734		3.3096	1.9354
S3	1.9354	3.3096		3.1705
S4	3.3096	1.9354	3.1705

	hartrees
Energy at 0K	-1590.558960
Energy at 298.15K
HF Energy	-1589.916906
Nuclear repulsion energy	323.558633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	703	674
2	A_g	230	220
3	A_u	204	196
4	B_1u	634	608
5	B_2u	85i	82i
6	B_3g	295	283

Atom	y (Å)	z (Å)
S1	0.961	1.345
S2	0.961	-1.345
S3	-0.961	1.345
S4	-0.961	-1.345

	S1	S2	S3	S4
S1		2.6901	1.9228	3.3066
S2	2.6901		3.3066	1.9228
S3	1.9228	3.3066		2.6901
S4	3.3066	1.9228	2.6901

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.487		S1	S3	S4	47.487
S2	S1	S3	47.487		S2	S4	S3	47.487

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	103.400		S1	S3	S4	76.600
S2	S1	S3	103.400		S2	S4	S3	76.600

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: QCISD(T)/6-31G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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