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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	-1592.862665
Energy at 298.15K
HF Energy	-1592.862665
Nuclear repulsion energy	351.108806

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	519	519	0.00	37.53	0.04	0.08
2	A₁	209	209	0.00	0.99	0.72	0.83
3	B₁	451	451	0.00	15.86	0.75	0.86
4	B₂	293	293	0.02	6.83	0.75	0.86
5	E	425	425	0.00	2.95	0.75	0.86
5	E	425	425	0.00	2.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.425	0.322
S2	0.000	-1.425	0.322
S3	-1.425	0.000	-0.322
S4	1.425	0.000	-0.322

	S1	S2	S3	S4
S1		2.8507	2.1162	2.1162
S2	2.8507		2.1162	2.1162
S3	2.1162	2.1162		2.8507
S4	2.1162	2.1162	2.8507

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-1592.894422
Energy at 298.15K
HF Energy	-1592.894422
Nuclear repulsion energy	333.041089

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	693	693	5.68	29.37	0.07	0.13
2	A₁	357	357	4.19	34.40	0.15	0.26
3	A₁	111	111	0.59	8.16	0.41	0.58
4	A₂	218	218	0.00	0.19	0.75	0.86
5	B₂	664	664	105.19	3.47	0.75	0.86
6	B₂	334	334	0.04	8.43	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.064	0.917
S2	-1.064	0.917
S3	1.577	-0.917
S4	-1.577	-0.917

	S1	S2	S3	S4
S1		2.1277	1.9055	3.2162
S2	2.1277		3.2162	1.9055
S3	1.9055	3.2162		3.1550
S4	3.2162	1.9055	3.1550

	hartrees
Energy at 0K	-1592.890284
Energy at 298.15K
HF Energy	-1592.890284
Nuclear repulsion energy	335.458627

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	735	735	0.00	34.76	0.10	0.18
2	A_g	289	289	0.00	30.24	0.19	0.31
3	A_u	247	247	0.00	0.00	0.00	0.00
4	B_1u	681	681	108.11	0.00	0.00	0.00
5	B_2u	129i	129i	12.07	0.00	0.00	0.00
6	B_3g	335	335	0.00	9.13	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.945	1.271
S2	0.945	-1.271
S3	-0.945	1.271
S4	-0.945	-1.271

	S1	S2	S3	S4
S1		2.5413	1.8907	3.1674
S2	2.5413		3.1674	1.8907
S3	1.8907	3.1674		2.5413
S4	3.1674	1.8907	2.5413

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.658		S1	S3	S4	47.658
S2	S1	S3	47.658		S2	S4	S3	47.658

<r²>	168.344
(<r²>)^1/2	12.975

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	105.638		S1	S3	S4	74.362
S2	S1	S3	105.638		S2	S4	S3	74.362

Number	Element	Mulliken
1	S	0.066
2	S	0.066
3	S	-0.066
4	S	-0.066

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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