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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	-1590.701616
Energy at 298.15K
HF Energy	-1590.081514
Nuclear repulsion energy	341.995711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	486	475
2	A₁	202	198
3	B₁	434	424
4	B₂	320	313
5	E	408	399
5	E	408	399

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.461	0.338
S2	0.000	-1.461	0.338
S3	-1.461	0.000	-0.338
S4	1.461	0.000	-0.338

	S1	S2	S3	S4
S1		2.9217	2.1740	2.1740
S2	2.9217		2.1740	2.1740
S3	2.1740	2.1740		2.9217
S4	2.1740	2.1740	2.9217

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

using model chemistry: MP4/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	-1590.760147
Energy at 298.15K
HF Energy	-1590.008637
Nuclear repulsion energy	316.837807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	600	586
2	A₁	169	165
3	A₁	88	86
4	A₂	182	178
5	B₂	582	568
6	B₂	251	246

Atom	y (Å)	z (Å)
S1	1.358	0.992
S2	-1.358	0.992
S3	1.358	-0.992
S4	-1.358	-0.992

	S1	S2	S3	S4
S1		2.7164	1.9841	3.3636
S2	2.7164		3.3636	1.9841
S3	1.9841	3.3636		2.7159
S4	3.3636	1.9841	2.7159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	600	586
2	A_g	169	165
3	A_u	182	178
4	B_1u	581	568
5	B_2u	89	87
6	B_3g	251	246

	S1	S2	S3	S4
S1		2.7165	1.9843	3.3641
S2	2.7165		3.3641	1.9843
S3	1.9843	3.3641		2.7165
S4	3.3641	1.9843	2.7165

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.781		S1	S3	S4	47.781
S2	S1	S3	47.781		S2	S4	S3	47.781

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.992		S1	S3	S4	90.008
S2	S1	S3	89.992		S2	S4	S3	90.008

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/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)