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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	-1584.675675
Energy at 298.15K
HF Energy	-1584.675675
Nuclear repulsion energy	348.740318

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	496	477	0.00	47.80	0.07	0.13
2	A₁	199	191	0.00	3.55	0.75	0.86
3	B₁	424	408	0.00	32.46	0.75	0.86
4	B₂	318	306	0.56	12.45	0.75	0.86
5	E	401	385	0.08	7.10	0.75	0.86
5	E	401	385	0.08	7.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.438	0.315
S2	0.000	-1.438	0.315
S3	-1.438	0.000	-0.315
S4	1.438	0.000	-0.315

	S1	S2	S3	S4
S1		2.8757	2.1290	2.1290
S2	2.8757		2.1290	2.1290
S3	2.1290	2.1290		2.8757
S4	2.1290	2.1290	2.8757

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

using model chemistry: PBE1PBE/3-21G

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	-1584.711769
Energy at 298.15K
HF Energy	-1584.711769
Nuclear repulsion energy	333.479376

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	717	688	1.99	29.62	0.25	0.40
2	A₁	305	293	6.22	35.86	0.25	0.40
3	A₁	97	94	4.14	4.01	0.63	0.78
4	A₂	232	223	0.00	0.10	0.75	0.86
5	B₂	685	657	129.85	1.65	0.75	0.86
6	B₂	348	334	0.01	16.13	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.094	0.926
S2	-1.094	0.926
S3	1.521	-0.926
S4	-1.521	-0.926

	S1	S2	S3	S4
S1		2.1881	1.9012	3.2050
S2	2.1881		3.2050	1.9012
S3	1.9012	3.2050		3.0426
S4	3.2050	1.9012	3.0426

	hartrees
Energy at 0K	-1584.710936
Energy at 298.15K
HF Energy	-1584.710936
Nuclear repulsion energy	333.527332

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	725	0.00	34.15	0.30	0.46
2	A_g	297	286	0.00	33.32	0.28	0.44
3	A_u	251	241	0.00	0.00	0.00	0.00
4	B_1u	702	674	143.30	0.00	0.00	0.00
5	B_2u	53i	51i	15.03	0.00	0.00	0.00
6	B_3g	345	331	0.00	17.62	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.945	1.286
S2	0.945	-1.286
S3	-0.945	1.286
S4	-0.945	-1.286

	S1	S2	S3	S4
S1		2.5727	1.8901	3.1924
S2	2.5727		3.1924	1.8901
S3	1.8901	3.1924		2.5727
S4	3.1924	1.8901	2.5727

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.518		S1	S3	S4	47.518
S2	S1	S3	47.518		S2	S4	S3	47.518

<r²>	171.175
(<r²>)^1/2	13.083

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	102.987		S1	S3	S4	77.013
S2	S1	S3	102.987		S2	S4	S3	77.013

Number	Element	Mulliken
1	S	0.074
2	S	0.074
3	S	-0.074
4	S	-0.074

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

using model chemistry: PBE1PBE/3-21G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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