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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	-1592.197210
Energy at 298.15K
HF Energy	-1591.953555
Nuclear repulsion energy	349.846082

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	524	524	0.00	39.43	0.04	0.09
2	A₁	203	203	0.00	1.81	0.75	0.86
3	B₁	464	464	0.00	19.03	0.75	0.86
4	B₂	302	302	0.00	9.13	0.75	0.86
5	E	436	436	0.02	4.40	0.75	0.86
5	E	436	436	0.02	4.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.433	0.314
S2	0.000	-1.433	0.314
S3	-1.433	0.000	-0.314
S4	1.433	0.000	-0.314

	S1	S2	S3	S4
S1		2.8670	2.1222	2.1222
S2	2.8670		2.1222	2.1222
S3	2.1222	2.1222		2.8670
S4	2.1222	2.1222	2.8670

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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	-1592.233329
Energy at 298.15K
HF Energy	-1591.941050
Nuclear repulsion energy	330.743333

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	701	701	0.00	35.27	0.16	0.27
2	A₁	250	250	0.00	2.06	0.75	0.86
3	A₁	94	94	8.56	0.00	0.63	0.77
4	A₂	234	234	0.00	0.00	0.75	0.86
5	B₂	682	682	42.85	0.00	0.75	0.86
6	B₂	320	320	0.00	13.26	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.294	0.956
S2	-1.294	0.956
S3	1.293	-0.956
S4	-1.293	-0.956

	S1	S2	S3	S4
S1		2.5871	1.9112	3.2163
S2	2.5871		3.2163	1.9112
S3	1.9112	3.2163		2.5866
S4	3.2163	1.9112	2.5866

	S1	S2	S3	S4
S1		2.5865	1.9112	3.2160
S2	2.5865		3.2160	1.9112
S3	1.9112	3.2160		2.5865
S4	3.2160	1.9112	2.5865

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.508		S1	S3	S4	47.508
S2	S1	S3	47.508		S2	S4	S3	47.508

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.993		S1	S3	S4	90.007
S2	S1	S3	89.993		S2	S4	S3	90.007

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

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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