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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	-1592.015939
Energy at 298.15K
HF Energy	-1592.015939
Nuclear repulsion energy	348.414103

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	512	507	0.00	36.26	0.04	0.08
2	A₁	202	200	0.00	1.86	0.75	0.85
3	B₁	432	427	0.00	18.96	0.75	0.86
4	B₂	277	274	0.00	10.91	0.75	0.86
5	E	407	403	0.25	3.66	0.75	0.86
5	E	407	403	0.25	3.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.437	0.322
S2	0.000	-1.437	0.322
S3	-1.437	0.000	-0.322
S4	1.437	0.000	-0.322

	S1	S2	S3	S4
S1		2.8745	2.1321	2.1321
S2	2.8745		2.1321	2.1321
S3	2.1321	2.1321		2.8745
S4	2.1321	2.1321	2.8745

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-1592.056565
Energy at 298.15K
HF Energy	-1592.056565
Nuclear repulsion energy	330.029516

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	685	678	3.35	28.07	0.17	0.29
2	A₁	325	322	5.46	29.53	0.19	0.33
3	A₁	94	93	1.65	6.49	0.49	0.66
4	A₂	216	213	0.00	0.10	0.75	0.86
5	B₂	658	651	87.34	1.79	0.75	0.86
6	B₂	323	320	0.01	12.78	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.100	0.935
S2	-1.100	0.935
S3	1.545	-0.935
S4	-1.545	-0.935

	S1	S2	S3	S4
S1		2.1998	1.9221	3.2391
S2	2.1998		3.2391	1.9221
S3	1.9221	3.2391		3.0900
S4	3.2391	1.9221	3.0900

	hartrees
Energy at 0K	-1592.054658
Energy at 298.15K
HF Energy	-1592.054658
Nuclear repulsion energy	332.921580

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	713	705	0.00	32.32	0.19	0.33
2	A_g	278	276	0.00	28.83	0.24	0.39
3	A_u	240	238	0.00	0.00	0.00	0.00
4	B_1u	668	661	88.11	0.00	0.00	0.00
5	B_2u	102i	101i	12.22	0.00	0.00	0.00
6	B_3g	328	324	0.00	13.57	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.956	1.275
S2	0.956	-1.275
S3	-0.956	1.275
S4	-0.956	-1.275

	S1	S2	S3	S4
S1		2.5510	1.9118	3.1878
S2	2.5510		3.1878	1.9118
S3	1.9118	3.1878		2.5510
S4	3.1878	1.9118	2.5510

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.615		S1	S3	S4	47.615
S2	S1	S3	47.615		S2	S4	S3	47.615

<r²>	170.238
(<r²>)^1/2	13.048

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	103.390		S1	S3	S4	76.610
S2	S1	S3	103.390		S2	S4	S3	76.610

Number	Element	Mulliken
1	S	0.099
2	S	0.099
3	S	-0.099
4	S	-0.099

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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