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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	-40.329786
Energy at 298.15K
HF Energy	-40.329786
Nuclear repulsion energy	43.940990

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	423	406	0.00	46.44	0.06	0.11
2	A₁	142	136	0.00	13.83	0.73	0.84
3	B₁	335	322	0.00	29.24	0.75	0.86
4	B₂	257	247	0.08	17.76	0.75	0.86
5	E	328	315	0.11	9.05	0.75	0.86
5	E	328	315	0.11	9.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.607	0.345
S2	0.000	-1.607	0.345
S3	-1.607	0.000	-0.345
S4	1.607	0.000	-0.345

	S1	S2	S3	S4
S1		3.2139	2.3749	2.3749
S2	3.2139		2.3749	2.3749
S3	2.3749	2.3749		3.2139
S4	2.3749	2.3749	3.2139

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

using model chemistry: B3LYP/LANL2DZ

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	-40.351078
Energy at 298.15K
HF Energy	-40.351078
Nuclear repulsion energy	42.977752

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	569	547	0.00	32.77	0.27	0.43
2	A₁	270	260	0.00	27.75	0.26	0.42
3	A₁	86	83	6.32	0.00	0.54	0.70
4	A₂	187	180	0.00	0.00	0.75	0.86
5	B₂	540	519	81.73	0.00	0.75	0.86
6	B₂	262	252	0.00	22.76	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.385	1.044
S2	-1.385	1.044
S3	1.385	-1.044
S4	-1.385	-1.044

	S1	S2	S3	S4
S1		2.7700	2.0888	3.4693
S2	2.7700		3.4693	2.0888
S3	2.0888	3.4693		2.7700
S4	3.4693	2.0888	2.7700

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	570	548	0.00	32.78	0.27	0.43
2	A_g	270	260	0.00	27.75	0.26	0.42
3	A_u	187	180	0.00	0.00	0.00	0.00
4	B_1u	540	519	81.84	0.00	0.00	0.00
5	B_2u	86	82	6.32	0.00	0.00	0.00
6	B_3g	262	252	0.00	22.75	0.75	0.86

	S1	S2	S3	S4
S1		2.7701	2.0884	3.4691
S2	2.7701		3.4691	2.0884
S3	2.0884	3.4691		2.7701
S4	3.4691	2.0884	2.7701

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.420		S1	S3	S4	47.420
S2	S1	S3	47.420		S2	S4	S3	47.420

<r²>	96.482
(<r²>)^1/2	9.823

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.999		S1	S3	S4	90.001
S2	S1	S3	89.999		S2	S4	S3	90.001

<r²>	103.848
(<r²>)^1/2	10.191

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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