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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	-1592.762603
Energy at 298.15K
HF Energy	-1592.762603
Nuclear repulsion energy	353.200268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	545	545	0.00
2	A₁	205	205	0.00
3	B₁	496	496	0.00
4	B₂	308	308	0.00
5	E	468	468	0.01
5	E	468	468	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.420	0.311
S2	0.000	-1.420	0.311
S3	-1.420	0.000	-0.311
S4	1.420	0.000	-0.311

	S1	S2	S3	S4
S1		2.8394	2.1021	2.1021
S2	2.8394		2.1021	2.1021
S3	2.1021	2.1021		2.8394
S4	2.1021	2.1021	2.8394

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

using model chemistry: M06-2X/cc-pCVTZ

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	-1592.774415
Energy at 298.15K
HF Energy	-1592.774415
Nuclear repulsion energy	335.796712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	709	709	9.16
2	A₁	466	466	4.50
3	A₁	133	133	0.10
4	A₂	222	222	0.00
5	B₂	673	673	172.57
6	B₂	347	347	0.44

Atom	y (Å)	z (Å)
S1	1.019	0.901
S2	-1.019	0.901
S3	1.618	-0.901
S4	-1.618	-0.901

	S1	S2	S3	S4
S1		2.0377	1.8994	3.1943
S2	2.0377		3.1943	1.8994
S3	1.8994	3.1943		3.2368
S4	3.1943	1.8994	3.2368

	hartrees
Energy at 0K	-1592.763382
Energy at 298.15K
HF Energy	-1592.763382
Nuclear repulsion energy	341.115786

Atom	y (Å)	z (Å)
S1	0.937	1.239
S2	0.937	-1.239
S3	-0.937	1.239
S4	-0.937	-1.239

	S1	S2	S3	S4
S1		2.4785	1.8737	3.1070
S2	2.4785		3.1070	1.8737
S3	1.8737	3.1070		2.4785
S4	3.1070	1.8737	2.4785

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.517		S1	S3	S4	47.517
S2	S1	S3	47.517		S2	S4	S3	47.517

<r²>	166.857
(<r²>)^1/2	12.917

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	108.400		S1	S3	S4	71.600
S2	S1	S3	108.400		S2	S4	S3	71.600

Number	Element	Mulliken
1	S	0.155
2	S	0.155
3	S	-0.155
4	S	-0.155

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

using model chemistry: M06-2X/cc-pCVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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