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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	-1592.212659
Energy at 298.15K
HF Energy	-1592.014344
Nuclear repulsion energy	343.907746

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	501	482	0.00	45.65	0.04	0.08
2	A₁	199	191	0.00	1.08	0.70	0.82
3	B₁	430	414	0.00	20.08	0.75	0.86
4	B₂	302	291	0.05	7.61	0.75	0.86
5	E	408	393	0.05	3.81	0.75	0.86
5	E	408	393	0.05	3.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.456	0.327
S2	0.000	-1.456	0.327
S3	-1.456	0.000	-0.327
S4	1.456	0.000	-0.327

	S1	S2	S3	S4
S1		2.9117	2.1601	2.1601
S2	2.9117		2.1601	2.1601
S3	2.1601	2.1601		2.9117
S4	2.1601	2.1601	2.9117

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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	-1592.255627
Energy at 298.15K
HF Energy	-1592.004215
Nuclear repulsion energy	324.254932

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	670	644	0.00	43.30	0.09	0.16
2	A₁	235	226	0.00	19.11	0.55	0.71
3	A₁	128	123	6.45	0.00	0.64	0.78
4	A₂	218	210	0.00	0.00	0.75	0.86
5	B₂	656	631	34.43	0.00	0.75	0.86
6	B₂	302	290	0.00	8.61	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.325	0.971
S2	-1.325	0.971
S3	1.325	-0.971
S4	-1.325	-0.971

	S1	S2	S3	S4
S1		2.6505	1.9412	3.2854
S2	2.6505		3.2854	1.9412
S3	1.9412	3.2854		2.6506
S4	3.2854	1.9412	2.6506

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	670	644	0.00	43.31	0.09	0.16
2	A_g	235	226	0.00	18.90	0.56	0.71
3	A_u	218	210	0.00	0.00	0.00	0.00
4	B_1u	656	631	34.46	0.00	0.00	0.00
5	B_2u	129	124	6.46	0.00	0.00	0.00
6	B_3g	302	290	0.00	8.61	0.75	0.86

	S1	S2	S3	S4
S1		2.6502	1.9414	3.2852
S2	2.6502		3.2852	1.9414
S3	1.9414	3.2852		2.6502
S4	3.2852	1.9414	2.6502

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.625		S1	S3	S4	47.625
S2	S1	S3	47.625		S2	S4	S3	47.625

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

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/aug-cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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