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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	-1590.937943
Energy at 298.15K
HF Energy	-1590.150303
Nuclear repulsion energy	348.443213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	513	513
2	A₁	205	205
3	B₁	455	455
4	B₂	299	299
5	E	428	428
5	E	428	428

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.436	0.324
S2	0.000	-1.436	0.324
S3	-1.436	0.000	-0.324
S4	1.436	0.000	-0.324

	S1	S2	S3	S4
S1		2.8730	2.1323	2.1323
S2	2.8730		2.1323	2.1323
S3	2.1323	2.1323		2.8730
S4	2.1323	2.1323	2.8730

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

using model chemistry: MP4/daug-cc-pVTZ

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	-1590.988211
Energy at 298.15K
HF Energy	-1590.078449
Nuclear repulsion energy	325.272409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	574	574
2	A₁	228	228
3	A₁	218	218
4	A₂	212	212
5	B₂	1260	1260
6	B₂	285	285

Atom	y (Å)	z (Å)
S1	1.312	0.973
S2	-1.312	0.973
S3	1.313	-0.973
S4	-1.313	-0.973

	S1	S2	S3	S4
S1		2.6236	1.9468	3.2681
S2	2.6236		3.2681	1.9468
S3	1.9468	3.2681		2.6264
S4	3.2681	1.9468	2.6264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	580	580
2	A_g	228	228
3	A_u	213	213
4	B_1u	1225	1225
5	B_2u	220	220
6	B_3g	301	301

Atom	y (Å)	z (Å)
S1	0.974	1.313
S2	0.974	-1.313
S3	-0.974	1.313
S4	-0.974	-1.313

	S1	S2	S3	S4
S1		2.6263	1.9471	3.2693
S2	2.6263		3.2693	1.9471
S3	1.9471	3.2693		2.6263
S4	3.2693	1.9471	2.6263

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.648		S1	S3	S4	47.648
S2	S1	S3	47.648		S2	S4	S3	47.648

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.042		S1	S3	S4	89.958
S2	S1	S3	90.042		S2	S4	S3	89.958

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/daug-cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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