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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	-1590.846894
Energy at 298.15K
HF Energy	-1590.151044
Nuclear repulsion energy	351.392716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	533	533	0.00	38.21	0.04	0.07
2	A₁	213	213	0.00	1.18	0.71	0.83
3	B₁	474	474	0.00	13.22	0.75	0.86
4	B₂	303	303	0.04	5.82	0.75	0.86
5	E	446	446	0.01	3.02	0.75	0.86
5	E	446	446	0.01	3.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.423	0.327
S2	0.000	-1.423	0.327
S3	-1.423	0.000	-0.327
S4	1.423	0.000	-0.327

	S1	S2	S3	S4
S1		2.8452	2.1153	2.1153
S2	2.8452		2.1153	2.1153
S3	2.1153	2.1153		2.8452
S4	2.1153	2.1153	2.8452

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

using model chemistry: MP2/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	-1590.916037
Energy at 298.15K
HF Energy	-1590.081790
Nuclear repulsion energy	327.418483

Atom	y (Å)	z (Å)
S1	1.304	0.967
S2	-1.304	0.967
S3	1.304	-0.967
S4	-1.304	-0.967

	S1	S2	S3	S4
S1		2.6079	1.9342	3.2469
S2	2.6079		3.2469	1.9342
S3	1.9342	3.2469		2.6078
S4	3.2469	1.9342	2.6078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	650	650	0.00	0.00	0.33	0.50
2	A_g	228	228	0.00	0.00	0.33	0.50
3	A_u	225	225	0.00	0.00	0.75	0.86
4	B_1u	3930	3930	7300007.00	0.00	0.74	0.85
5	B_2u	458	458	0.82	0.01	0.61	0.76
6	B_3g	307	307	0.00	4248.39	0.75	0.86

	S1	S2	S3	S4
S1		2.6080	1.9339	3.2468
S2	2.6080		3.2468	1.9339
S3	1.9339	3.2468		2.6080
S4	3.2468	1.9339	2.6080

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.737		S1	S3	S4	47.737
S2	S1	S3	47.737		S2	S4	S3	47.737

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.998		S1	S3	S4	90.002
S2	S1	S3	89.998		S2	S4	S3	90.002

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: MP2/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)