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

	hartrees
Energy at 0K	-1590.668966
Energy at 298.15K
HF Energy	-1590.068793
Nuclear repulsion energy	342.555844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	488	471
2	A₁	192	185
3	B₁	431	416
4	B₂	306	295
5	E	404	390
5	E	404	390

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.463	0.323
S2	0.000	-1.463	0.323
S3	-1.463	0.000	-0.323
S4	1.463	0.000	-0.323

	S1	S2	S3	S4
S1		2.9263	2.1677	2.1677
S2	2.9263		2.1677	2.1677
S3	2.1677	2.1677		2.9263
S4	2.1677	2.1677	2.9263

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

using model chemistry: MP4=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	-1590.725121
Energy at 298.15K
HF Energy	-1589.997551
Nuclear repulsion energy	316.934134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	588	568
2	A₁	197	190
3	A₁	146	141
4	A₂	194	187
5	B₂	618	597
6	B₂	270	261

Atom	y (Å)	z (Å)
S1	1.368	0.985
S2	-1.368	0.985
S3	1.368	-0.985
S4	-1.368	-0.985

	S1	S2	S3	S4
S1		2.7360	1.9697	3.3712
S2	2.7360		3.3712	1.9697
S3	1.9697	3.3712		2.7360
S4	3.3712	1.9697	2.7360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	589	568
2	A_g	198	191
3	A_u	194	187
4	B_1u	620	598
5	B_2u	147	141
6	B_3g	270	261

Atom	y (Å)	z (Å)
S1	0.985	1.367
S2	0.985	-1.367
S3	-0.985	1.367
S4	-0.985	-1.367

	S1	S2	S3	S4
S1		2.7349	1.9695	3.3703
S2	2.7349		3.3703	1.9695
S3	1.9695	3.3703		2.7349
S4	3.3703	1.9695	2.7349

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.548		S1	S3	S4	47.548
S2	S1	S3	47.548		S2	S4	S3	47.548

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.999		S1	S3	S4	90.001
S2	S1	S3	89.999		S2	S4	S3	90.001

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: MP4=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)