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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	3	yes	D2H	¹A_G

	hartrees
Energy at 0K	-40.326607
Energy at 298.15K
HF Energy	-40.326607
Nuclear repulsion energy	44.691648

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	445	445	0.00	53.97	0.06	0.12
2	A₁	151	151	0.00	13.75	0.72	0.84
3	B₁	378	378	0.00	32.17	0.75	0.86
4	B₂	280	280	0.29	16.45	0.75	0.86
5	E	361	361	0.12	10.42	0.75	0.86
5	E	361	361	0.12	10.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.583	0.329
S2	0.000	-1.583	0.329
S3	-1.583	0.000	-0.329
S4	1.583	0.000	-0.329

	S1	S2	S3	S4
S1		3.1659	2.3334	2.3334
S2	3.1659		2.3334	2.3334
S3	2.3334	2.3334		3.1659
S4	2.3334	2.3334	3.1659

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

using model chemistry: wB97X-D/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	-40.332836
Energy at 298.15K
HF Energy	-40.332836
Nuclear repulsion energy	43.566366

	hartrees
Energy at 0K	-40.334207
Energy at 298.15K
HF Energy	-40.334207
Nuclear repulsion energy	43.836929

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	614	614	0.00	35.26	0.27	0.43
2	A_g	311	311	0.00	36.24	0.27	0.43
3	A_u	205	205	0.00	0.00	0.00	0.00
4	B_1u	578	578	107.03	0.00	0.00	0.00
5	B_2u	113	113	9.76	0.00	0.00	0.00
6	B_3g	289	289	0.00	23.68	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.027	1.353
S2	1.027	-1.353
S3	-1.027	1.353
S4	-1.027	-1.353

	S1	S2	S3	S4
S1		2.7069	2.0541	3.3980
S2	2.7069		3.3980	2.0541
S3	2.0541	3.3980		2.7069
S4	3.3980	2.0541	2.7069

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.282		S1	S3	S4	47.282
S2	S1	S3	47.282		S2	S4	S3	47.282

<r²>	94.700
(<r²>)^1/2	9.731

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.000		S1	S3	S4	90.000
S2	S1	S3	90.000		S2	S4	S3	90.000

<r²>	101.190
(<r²>)^1/2	10.059

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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