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

	hartrees
Energy at 0K	-1590.670865
Energy at 298.15K
HF Energy	-1590.068492
Nuclear repulsion energy	342.000608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	483	464
2	A₁	190	183
3	B₁	420	403
4	B₂	307	294
5	E	398	382
5	E	398	382

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.466	0.322
S2	0.000	-1.466	0.322
S3	-1.466	0.000	-0.322
S4	1.466	0.000	-0.322

	S1	S2	S3	S4
S1		2.9318	2.1710	2.1710
S2	2.9318		2.1710	2.1710
S3	2.1710	2.1710		2.9318
S4	2.1710	2.1710	2.9318

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

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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	-1590.702148
Energy at 298.15K
HF Energy	-1590.021463
Nuclear repulsion energy	323.975469

	hartrees
Energy at 0K	-1590.701556
Energy at 298.15K
HF Energy	-1590.008317
Nuclear repulsion energy	324.231326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	696	667
2	A_g	249	239
3	A_u	210	201
4	B_1u	571	547
5	B_2u	77i	74i
6	B_3g	301	289

Atom	y (Å)	z (Å)
S1	0.968	1.330
S2	0.968	-1.330
S3	-0.968	1.330
S4	-0.968	-1.330

	S1	S2	S3	S4
S1		2.6593	1.9355	3.2891
S2	2.6593		3.2891	1.9355
S3	1.9355	3.2891		2.6593
S4	3.2891	1.9355	2.6593

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.529		S1	S3	S4	47.529
S2	S1	S3	47.529		S2	S4	S3	47.529

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)=FULL/cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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