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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	-1592.239181
Energy at 298.15K
HF Energy	-1592.239181
Nuclear repulsion energy	353.850516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	544	544	36.37	0.04	0.09
2	A₁	211	211	2.35	0.74	0.85
3	B₁	483	483	15.89	0.75	0.86
4	B₂	303	303	7.94	0.75	0.86
5	E	454	454	4.06	0.75	0.86
5	E	454	454	4.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.416	0.314
S2	0.000	-1.416	0.314
S3	-1.416	0.000	-0.314
S4	1.416	0.000	-0.314

	S1	S2	S3	S4
S1		2.8322	2.0988	2.0988
S2	2.8322		2.0988	2.0988
S3	2.0988	2.0988		2.8322
S4	2.0988	2.0988	2.8322

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

using model chemistry: PBE1PBE/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	-1592.262663
Energy at 298.15K
HF Energy	-1592.262663
Nuclear repulsion energy	335.732644

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	711	711	7.73	24.32	0.16	0.27
2	A₁	420	420	4.91	40.97	0.19	0.32
3	A₁	118	118	0.33	10.26	0.45	0.62
4	A₂	224	224	0.00	0.12	0.75	0.86
5	B₂	680	680	123.19	3.88	0.75	0.86
6	B₂	347	347	0.21	11.05	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.037	0.908
S2	-1.037	0.908
S3	1.588	-0.908
S4	-1.588	-0.908

	S1	S2	S3	S4
S1		2.0733	1.8970	3.1910
S2	2.0733		3.1910	1.8970
S3	1.8970	3.1910		3.1755
S4	3.1910	1.8970	3.1755

	hartrees
Energy at 0K	-1592.255447
Energy at 298.15K
HF Energy	-1592.255447
Nuclear repulsion energy	340.245657

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	764	764	0.00	32.17	0.20	0.34
2	A_g	312	312	0.00	36.39	0.24	0.39
3	A_u	263	263	0.00	0.00	0.00	0.00
4	B_1u	701	701	125.29	0.00	0.00	0.00
5	B_2u	169i	169i	18.44	0.00	0.00	0.00
6	B_3g	355	355	0.00	12.76	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.939	1.242
S2	0.939	-1.242
S3	-0.939	1.242
S4	-0.939	-1.242

	S1	S2	S3	S4
S1		2.4849	1.8785	3.1150
S2	2.4849		3.1150	1.8785
S3	1.8785	3.1150		2.4849
S4	3.1150	1.8785	2.4849

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.567		S1	S3	S4	47.567
S2	S1	S3	47.567		S2	S4	S3	47.567

<r²>	166.110
(<r²>)^1/2	12.888

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.888		S1	S3	S4	73.112
S2	S1	S3	106.888		S2	S4	S3	73.112

Number	Element	Mulliken
1	S	0.139
2	S	0.139
3	S	-0.139
4	S	-0.139

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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