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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	2	no	C2V	¹A₁
1	3	yes	D2H	¹A_G

	hartrees
Energy at 0K	-1584.862628
Energy at 298.15K
HF Energy	-1584.862628
Nuclear repulsion energy	318.521672

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	462	441	0.00	48.03	0.06	0.11
2	A₁	154	147	0.00	9.82	0.75	0.86
3	B₁	371	354	0.00	30.59	0.75	0.86
4	B₂	266	254	0.26	16.83	0.75	0.86
5	E	367	350	0.01	9.75	0.75	0.86
5	E	367	350	0.01	9.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.568	0.364
S2	0.000	-1.568	0.364
S3	-1.568	0.000	-0.364
S4	1.568	0.000	-0.364

	S1	S2	S3	S4
S1		3.1363	2.3343	2.3343
S2	3.1363		2.3343	2.3343
S3	2.3343	2.3343		3.1363
S4	2.3343	2.3343	3.1363

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

using model chemistry: mPW1PW91/3-21G

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	-1584.874049
Energy at 298.15K
HF Energy	-1584.874049
Nuclear repulsion energy	312.161337

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	585	559	0.00	33.88	0.28	0.44
2	A₁	307	293	0.00	32.61	0.27	0.42
3	A₁	103	98	8.88	0.00	0.52	0.69
4	A₂	203	194	0.00	0.00	0.75	0.86
5	B₂	549	524	81.56	0.00	0.75	0.86
6	B₂	279	267	0.00	21.73	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.345	1.030
S2	-1.345	1.030
S3	1.345	-1.030
S4	-1.345	-1.030

	S1	S2	S3	S4
S1		2.6896	2.0609	3.3884
S2	2.6896		3.3884	2.0609
S3	2.0609	3.3884		2.6898
S4	3.3884	2.0609	2.6898

	S1	S2	S3	S4
S1		2.6896	2.0608	3.3884
S2	2.6896		3.3884	2.0608
S3	2.0608	3.3884		2.6896
S4	3.3884	2.0608	2.6896

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.795		S1	S3	S4	47.795
S2	S1	S3	47.795		S2	S4	S3	47.795

<r²>	199.351
(<r²>)^1/2	14.119

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.002		S1	S3	S4	89.998
S2	S1	S3	90.002		S2	S4	S3	89.998

<r²>	217.282
(<r²>)^1/2	14.740

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

using model chemistry: mPW1PW91/3-21G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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