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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	-1592.325787
Energy at 298.15K
HF Energy	-1592.325787
Nuclear repulsion energy	351.646784

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	536	536	0.00	39.67	0.04	0.08
2	A₁	207	207	0.00	1.12	0.73	0.84
3	B₁	475	475	0.00	16.02	0.75	0.86
4	B₂	302	302	0.01	6.73	0.75	0.86
5	E	448	448	0.00	2.96	0.75	0.86
5	E	448	448	0.00	2.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.425	0.315
S2	0.000	-1.425	0.315
S3	-1.425	0.000	-0.315
S4	1.425	0.000	-0.315

	S1	S2	S3	S4
S1		2.8508	2.1117	2.1117
S2	2.8508		2.1117	2.1117
S3	2.1117	2.1117		2.8508
S4	2.1117	2.1117	2.8508

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

using model chemistry: HSEh1PBE/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	-1592.348878
Energy at 298.15K
HF Energy	-1592.348878
Nuclear repulsion energy	333.436219

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	700	700	6.80	30.50	0.06	0.11
2	A₁	401	401	4.87	39.40	0.14	0.25
3	A₁	117	117	0.38	10.51	0.38	0.55
4	A₂	219	219	0.00	0.13	0.75	0.86
5	B₂	671	671	120.29	3.89	0.75	0.86
6	B₂	340	340	0.16	7.83	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.050	0.915
S2	-1.050	0.915
S3	1.592	-0.915
S4	-1.592	-0.915

	S1	S2	S3	S4
S1		2.0990	1.9078	3.2128
S2	2.0990		3.2128	1.9078
S3	1.9078	3.2128		3.1837
S4	3.2128	1.9078	3.1837

	hartrees
Energy at 0K	-1592.342501
Energy at 298.15K
HF Energy	-1592.342501
Nuclear repulsion energy	337.594797

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	752	752	0.00	36.44	0.09	0.16
2	A_g	304	304	0.00	32.12	0.17	0.29
3	A_u	256	256	0.00	0.00	0.00	0.00
4	B_1u	693	693	123.29	0.00	0.00	0.00
5	B_2u	160i	160i	15.88	0.00	0.00	0.00
6	B_3g	346	346	0.00	8.44	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.945	1.255
S2	0.945	-1.255
S3	-0.945	1.255
S4	-0.945	-1.255

	S1	S2	S3	S4
S1		2.5096	1.8896	3.1414
S2	2.5096		3.1414	1.8896
S3	1.8896	3.1414		2.5096
S4	3.1414	1.8896	2.5096

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.545		S1	S3	S4	47.545
S2	S1	S3	47.545		S2	S4	S3	47.545

<r²>	168.076
(<r²>)^1/2	12.964

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.515		S1	S3	S4	73.485
S2	S1	S3	106.515		S2	S4	S3	73.485

Number	Element	Mulliken
1	S	0.324
2	S	0.324
3	S	-0.324
4	S	-0.324

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

using model chemistry: HSEh1PBE/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)