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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	-1592.256249
Energy at 298.15K
HF Energy	-1592.256249
Nuclear repulsion energy	352.045405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	541	520	39.30	0.04	0.08
2	A₁	207	199	2.32	0.75	0.85
3	B₁	480	461	17.03	0.75	0.86
4	B₂	302	291	8.39	0.75	0.86
5	E	453	435	4.23	0.75	0.86
5	E	453	435	4.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.424	0.314
S2	0.000	-1.424	0.314
S3	-1.424	0.000	-0.314
S4	1.424	0.000	-0.314

	S1	S2	S3	S4
S1		2.8475	2.1093	2.1093
S2	2.8475		2.1093	2.1093
S3	2.1093	2.1093		2.8475
S4	2.1093	2.1093	2.8475

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

using model chemistry: PBE1PBE/cc-pVTZ

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	-1592.277818
Energy at 298.15K
HF Energy	-1592.277818
Nuclear repulsion energy	334.197028

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	705	677	6.24	26.44	0.15	0.26
2	A₁	408	392	5.84	39.51	0.19	0.32
3	A₁	119	114	0.52	10.42	0.44	0.61
4	A₂	222	213	0.00	0.12	0.75	0.86
5	B₂	676	650	121.80	3.50	0.75	0.86
6	B₂	342	329	0.20	11.46	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.048	0.915
S2	-1.048	0.915
S3	1.581	-0.915
S4	-1.581	-0.915

	S1	S2	S3	S4
S1		2.0952	1.9068	3.2029
S2	2.0952		3.2029	1.9068
S3	1.9068	3.2029		3.1610
S4	3.2029	1.9068	3.1610

	hartrees
Energy at 0K	-1592.271569
Energy at 298.15K
HF Energy	-1592.271569
Nuclear repulsion energy	338.401246

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	758	728	0.00	33.46	0.20	0.33
2	A_g	311	299	0.00	36.82	0.24	0.39
3	A_u	259	249	0.00	0.00	0.00	0.00
4	B_1u	698	671	126.63	0.00	0.00	0.00
5	B_2u	160i	154i	18.73	0.00	0.00	0.00
6	B_3g	349	336	0.00	13.04	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.944	1.250
S2	0.944	-1.250
S3	-0.944	1.250
S4	-0.944	-1.250

	S1	S2	S3	S4
S1		2.4992	1.8882	3.1323
S2	2.4992		3.1323	1.8882
S3	1.8882	3.1323		2.4992
S4	3.1323	1.8882	2.4992

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.549		S1	S3	S4	47.549
S2	S1	S3	47.549		S2	S4	S3	47.549

<r²>	167.581
(<r²>)^1/2	12.945

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.229		S1	S3	S4	73.771
S2	S1	S3	106.229		S2	S4	S3	73.771

Number	Element	Mulliken
1	S	0.135
2	S	0.135
3	S	-0.135
4	S	-0.135

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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