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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	2	yes	C2V	¹A₁
1	3	no	D2H	¹A_G

	hartrees
Energy at 0K	-1592.727472
Energy at 298.15K
HF Energy	-1592.727472
Nuclear repulsion energy	347.296325

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	531	508	0.00	45.50	0.04	0.08
2	A₁	200	191	0.00	1.04	0.74	0.85
3	B₁	470	450	0.00	18.39	0.75	0.86
4	B₂	309	296	0.01	7.17	0.75	0.86
5	E	449	430	0.00	3.45	0.75	0.86
5	E	449	430	0.00	3.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.444	0.316
S2	0.000	-1.444	0.316
S3	-1.444	0.000	-0.316
S4	1.444	0.000	-0.316

	S1	S2	S3	S4
S1		2.8878	2.1378	2.1378
S2	2.8878		2.1378	2.1378
S3	2.1378	2.1378		2.8878
S4	2.1378	2.1378	2.8878

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

using model chemistry: wB97X-D/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	-1592.739634
Energy at 298.15K
HF Energy	-1592.739634
Nuclear repulsion energy	331.594932

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	689	659	5.66	35.25	0.07	0.13
2	A₁	422	404	6.14	48.97	0.17	0.29
3	A₁	158	152	0.69	14.25	0.38	0.55
4	A₂	215	206	0.00	0.34	0.75	0.86
5	B₂	656	628	150.05	4.43	0.75	0.86
6	B₂	341	326	0.43	8.82	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.055	0.925
S2	-1.055	0.925
S3	1.587	-0.925
S4	-1.587	-0.925

	S1	S2	S3	S4
S1		2.1092	1.9259	3.2254
S2	2.1092		3.2254	1.9259
S3	1.9259	3.2254		3.1738
S4	3.2254	1.9259	3.1738

	hartrees
Energy at 0K	-1592.730841
Energy at 298.15K
HF Energy	-1592.730841
Nuclear repulsion energy	336.001172

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	755	723	0.00	39.42	0.11	0.19
2	A_g	307	294	0.00	43.32	0.21	0.35
3	A_u	254	243	0.00	0.00	0.00	0.00
4	B_1u	690	660	155.20	0.00	0.00	0.00
5	B_2u	209i	200i	21.49	0.00	0.00	0.00
6	B_3g	351	336	0.00	10.27	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.952	1.257
S2	0.952	-1.257
S3	-0.952	1.257
S4	-0.952	-1.257

	S1	S2	S3	S4
S1		2.5132	1.9044	3.1532
S2	2.5132		3.1532	1.9044
S3	1.9044	3.1532		2.5132
S4	3.1532	1.9044	2.5132

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.514		S1	S3	S4	47.514
S2	S1	S3	47.514		S2	S4	S3	47.514

<r²>	171.621
(<r²>)^1/2	13.100

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.045		S1	S3	S4	73.955
S2	S1	S3	106.045		S2	S4	S3	73.955

Number	Element	Mulliken
1	S	0.100
2	S	0.100
3	S	-0.100
4	S	-0.100

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

using model chemistry: wB97X-D/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)