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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	-1590.731287
Energy at 298.15K
HF Energy	-1590.081544
Nuclear repulsion energy	342.204426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	487	475
2	A₁	202	197
3	B₁	419	409
4	B₂	302	294
5	E	397	387
5	E	397	387

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.459	0.341
S2	0.000	-1.459	0.341
S3	-1.459	0.000	-0.341
S4	1.459	0.000	-0.341

	S1	S2	S3	S4
S1		2.9183	2.1731	2.1731
S2	2.9183		2.1731	2.1731
S3	2.1731	2.1731		2.9183
S4	2.1731	2.1731	2.9183

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

using model chemistry: MP4=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	-1590.789673
Energy at 298.15K
HF Energy	-1590.009466
Nuclear repulsion energy	317.397618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	560	546
2	A₁	217	212
3	A₁	209	204
4	A₂	197	192
5	B₂	639	623
6	B₂	268	262

Atom	y (Å)	z (Å)
S1	1.354	0.992
S2	-1.354	0.992
S3	1.354	-0.992
S4	-1.354	-0.992

	S1	S2	S3	S4
S1		2.7082	1.9830	3.3563
S2	2.7082		3.3563	1.9830
S3	1.9830	3.3563		2.7073
S4	3.3563	1.9830	2.7073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	560	547
2	A_g	209	204
3	A_u	197	192
4	B_1u	639	623
5	B_2u	217	212
6	B_3g	269	262

Atom	y (Å)	z (Å)
S1	0.991	1.354
S2	0.991	-1.354
S3	-0.991	1.354
S4	-0.991	-1.354

	S1	S2	S3	S4
S1		2.7079	1.9830	3.3563
S2	2.7079		3.3563	1.9830
S3	1.9830	3.3563		2.7079
S4	3.3563	1.9830	2.7079

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.821		S1	S3	S4	47.821
S2	S1	S3	47.821		S2	S4	S3	47.821

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.986		S1	S3	S4	90.014
S2	S1	S3	89.986		S2	S4	S3	90.014

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/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)