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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	-1590.732080
Energy at 298.15K
HF Energy	-1590.081311
Nuclear repulsion energy	341.731193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	484	470
2	A₁	201	195
3	B₁	410	398
4	B₂	304	295
5	E	393	381
5	E	393	381

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.462	0.339
S2	0.000	-1.462	0.339
S3	-1.462	0.000	-0.339
S4	1.462	0.000	-0.339

	S1	S2	S3	S4
S1		2.9238	2.1757	2.1757
S2	2.9238		2.1757	2.1757
S3	2.1757	2.1757		2.9238
S4	2.1757	2.1757	2.9238

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

using model chemistry: QCISD(T)=FULL/aug-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	-1590.762268
Energy at 298.15K
HF Energy	-1590.037743
Nuclear repulsion energy	324.355165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	658	638
2	A₁	272	264
3	A₁	123	119
4	A₂	195	189
5	B₂	539	523
6	B₂	302	293

Atom	y (Å)	z (Å)
S1	1.170	0.961
S2	-1.170	0.961
S3	1.499	-0.961
S4	-1.499	-0.961

	S1	S2	S3	S4
S1		2.3390	1.9507	3.2891
S2	2.3390		3.2891	1.9507
S3	1.9507	3.2891		2.9981
S4	3.2891	1.9507	2.9981

	hartrees
Energy at 0K	-1590.761419
Energy at 298.15K
HF Energy	-1590.021230
Nuclear repulsion energy	324.669962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	684	664
2	A_g	258	250
3	A_u	211	205
4	B_1u	439	426
5	B_2u	95i	93i
6	B_3g	295	286

Atom	y (Å)	z (Å)
S1	0.971	1.321
S2	0.971	-1.321
S3	-0.971	1.321
S4	-0.971	-1.321

	S1	S2	S3	S4
S1		2.6420	1.9422	3.2791
S2	2.6420		3.2791	1.9422
S3	1.9422	3.2791		2.6420
S4	3.2791	1.9422	2.6420

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.785		S1	S3	S4	47.785
S2	S1	S3	47.785		S2	S4	S3	47.785

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	99.726		S1	S3	S4	80.274
S2	S1	S3	99.726		S2	S4	S3	80.274

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/aug-cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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