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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	-1592.130464
Energy at 298.15K
HF Energy	-1592.130464
Nuclear repulsion energy	349.190213

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	505	501	0.00	35.59	0.04	0.08
2	A₁	207	206	0.00	0.85	0.65	0.79
3	B₁	421	417	0.00	17.08	0.75	0.86
4	B₂	281	278	0.04	7.53	0.75	0.86
5	E	397	393	0.07	2.62	0.75	0.86
5	E	397	393	0.07	2.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.433	0.326
S2	0.000	-1.433	0.326
S3	-1.433	0.000	-0.326
S4	1.433	0.000	-0.326

	S1	S2	S3	S4
S1		2.8651	2.1281	2.1281
S2	2.8651		2.1281	2.1281
S3	2.1281	2.1281		2.8651
S4	2.1281	2.1281	2.8651

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

using model chemistry: PBEPBE/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	-1592.173423
Energy at 298.15K
HF Energy	-1592.173423
Nuclear repulsion energy	331.157523

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	684	679	3.91	31.25	0.07	0.14
2	A₁	317	315	3.87	29.84	0.15	0.26
3	A₁	93	92	1.36	5.65	0.42	0.59
4	A₂	217	215	0.00	0.14	0.75	0.86
5	B₂	654	649	88.44	2.54	0.75	0.86
6	B₂	324	321	0.00	8.59	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.098	0.931
S2	-1.098	0.931
S3	1.541	-0.931
S4	-1.541	-0.931

	S1	S2	S3	S4
S1		2.1957	1.9134	3.2293
S2	2.1957		3.2293	1.9134
S3	1.9134	3.2293		3.0820
S4	3.2293	1.9134	3.0820

	hartrees
Energy at 0K	-1592.171668
Energy at 298.15K
HF Energy	-1592.171668
Nuclear repulsion energy	333.755279

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	711	705	0.00	36.13	0.09	0.16
2	A_g	278	276	0.00	26.29	0.18	0.30
3	A_u	241	239	0.00	0.00	0.00	0.00
4	B_1u	664	658	86.11	0.00	0.00	0.00
5	B_2u	97i	96i	9.81	0.00	0.00	0.00
6	B_3g	328	325	0.00	8.64	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.952	1.274
S2	0.952	-1.274
S3	-0.952	1.274
S4	-0.952	-1.274

	S1	S2	S3	S4
S1		2.5489	1.9040	3.1815
S2	2.5489		3.1815	1.9040
S3	1.9040	3.1815		2.5489
S4	3.1815	1.9040	2.5489

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.688		S1	S3	S4	47.688
S2	S1	S3	47.688		S2	S4	S3	47.688

<r²>	169.961
(<r²>)^1/2	13.037

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	103.392		S1	S3	S4	76.608
S2	S1	S3	103.392		S2	S4	S3	76.608

Number	Element	Mulliken
1	S	0.051
2	S	0.051
3	S	-0.051
4	S	-0.051

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

using model chemistry: PBEPBE/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)