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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	-1592.124665
Energy at 298.15K
HF Energy	-1592.124665
Nuclear repulsion energy	349.437915

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	508	502	0.00	34.93	0.04	0.08
2	A₁	205	202	0.00	2.56	0.74	0.85
3	B₁	426	421	0.00	16.55	0.75	0.86
4	B₂	278	275	0.01	9.77	0.75	0.86
5	E	400	396	0.16	3.72	0.75	0.86
5	E	400	396	0.16	3.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.432	0.324
S2	0.000	-1.432	0.324
S3	-1.432	0.000	-0.324
S4	1.432	0.000	-0.324

	S1	S2	S3	S4
S1		2.8640	2.1264	2.1264
S2	2.8640		2.1264	2.1264
S3	2.1264	2.1264		2.8640
S4	2.1264	2.1264	2.8640

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

using model chemistry: PBEPBE/Def2TZVPP

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	-1592.166920
Energy at 298.15K
HF Energy	-1592.166920
Nuclear repulsion energy	331.443329

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	685	677	3.75	26.58	0.17	0.30
2	A₁	321	317	4.98	30.94	0.20	0.33
3	A₁	95	93	1.70	5.72	0.48	0.65
4	A₂	219	216	0.00	0.04	0.75	0.86
5	B₂	656	648	88.75	2.20	0.75	0.86
6	B₂	326	322	0.00	12.03	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.097	0.931
S2	-1.097	0.931
S3	1.537	-0.931
S4	-1.537	-0.931

	S1	S2	S3	S4
S1		2.1932	1.9134	3.2253
S2	2.1932		3.2253	1.9134
S3	1.9134	3.2253		3.0739
S4	3.2253	1.9134	3.0739

	hartrees
Energy at 0K	-1592.165117
Energy at 298.15K
HF Energy	-1592.165117
Nuclear repulsion energy	334.121446

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	712	704	0.00	31.09	0.20	0.33
2	A_g	280	277	0.00	29.53	0.23	0.38
3	A_u	243	240	0.00	0.00	0.00	0.00
4	B_1u	665	657	87.72	0.00	0.00	0.00
5	B_2u	99i	98i	11.99	0.00	0.00	0.00
6	B_3g	330	326	0.00	12.53	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.952	1.272
S2	0.952	-1.272
S3	-0.952	1.272
S4	-0.952	-1.272

	S1	S2	S3	S4
S1		2.5434	1.9038	3.1770
S2	2.5434		3.1770	1.9038
S3	1.9038	3.1770		2.5434
S4	3.1770	1.9038	2.5434

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.667		S1	S3	S4	47.667
S2	S1	S3	47.667		S2	S4	S3	47.667

<r²>	169.436
(<r²>)^1/2	13.017

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	103.306		S1	S3	S4	76.694
S2	S1	S3	103.306		S2	S4	S3	76.694

Number	Element	Mulliken
1	S	0.098
2	S	0.098
3	S	-0.098
4	S	-0.098

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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