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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	-1590.521973
Energy at 298.15K
HF Energy	-1589.975570
Nuclear repulsion energy	346.235451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	486	464
2	A₁	202	193
3	B₁	434	414
4	B₂	320	306
5	E	408	390
5	E	408	390

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.449	0.316
S2	0.000	-1.449	0.316
S3	-1.449	0.000	-0.316
S4	1.449	0.000	-0.316

	S1	S2	S3	S4
S1		2.8974	2.1442	2.1442
S2	2.8974		2.1442	2.1442
S3	2.1442	2.1442		2.8974
S4	2.1442	2.1442	2.8974

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

using model chemistry: MP4/6-31G*

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	-1590.580103
Energy at 298.15K
HF Energy	-1589.904531
Nuclear repulsion energy	314.921809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	600	573
2	A₁	169	161
3	A₁	88	84
4	A₂	182	174
5	B₂	582	555
6	B₂	251	240

Atom	y (Å)	z (Å)
S1	1.398	0.977
S2	-1.398	0.977
S3	1.398	-0.977
S4	-1.398	-0.977

	S1	S2	S3	S4
S1		2.7968	1.9543	3.4117
S2	2.7968		3.4117	1.9543
S3	1.9543	3.4117		2.7963
S4	3.4117	1.9543	2.7963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	600	573
2	A_g	169	161
3	A_u	182	174
4	B_1u	581	555
5	B_2u	89	85
6	B_3g	251	240

	S1	S2	S3	S4
S1		2.7966	1.9545	3.4119
S2	2.7966		3.4119	1.9545
S3	1.9545	3.4119		2.7966
S4	3.4119	1.9545	2.7966

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.497		S1	S3	S4	47.497
S2	S1	S3	47.497		S2	S4	S3	47.497

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.994		S1	S3	S4	90.006
S2	S1	S3	89.994		S2	S4	S3	90.006

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: MP4/6-31G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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