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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	-1592.869242
Energy at 298.15K
HF Energy	-1592.869242
Nuclear repulsion energy	346.691008

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	504	504	0.00	43.93	0.05	0.09
2	A₁	196	196	0.00	1.19	0.74	0.85
3	B₁	441	441	0.00	18.53	0.75	0.86
4	B₂	298	298	0.03	7.48	0.75	0.86
5	E	415	415	0.02	3.22	0.75	0.86
5	E	415	415	0.02	3.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.448	0.312
S2	0.000	-1.448	0.312
S3	-1.448	0.000	-0.312
S4	1.448	0.000	-0.312

	S1	S2	S3	S4
S1		2.8961	2.1406	2.1406
S2	2.8961		2.1406	2.1406
S3	2.1406	2.1406		2.8961
S4	2.1406	2.1406	2.8961

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

using model chemistry: B3LYP/daug-cc-pVTZ

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	-1592.897446
Energy at 298.15K
HF Energy	-1592.897446
Nuclear repulsion energy	328.617063

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	667	667	5.86	31.82	0.06	0.12
2	A₁	361	361	4.93	37.95	0.14	0.25
3	A₁	107	107	0.34	11.53	0.39	0.56
4	A₂	207	207	0.00	0.12	0.75	0.86
5	B₂	642	642	120.15	4.06	0.75	0.86
6	B₂	328	328	0.16	8.27	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.069	0.920
S2	-1.069	0.920
S3	1.632	-0.920
S4	-1.632	-0.920

	S1	S2	S3	S4
S1		2.1381	1.9235	3.2680
S2	2.1381		3.2680	1.9235
S3	1.9235	3.2680		3.2646
S4	3.2680	1.9235	3.2646

	hartrees
Energy at 0K	-1592.892078
Energy at 298.15K
HF Energy	-1592.892078
Nuclear repulsion energy	332.458771

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	717	717	0.00	36.74	0.09	0.17
2	A_g	282	282	0.00	33.70	0.17	0.30
3	A_u	242	242	0.00	0.00	0.00	0.00
4	B_1u	663	663	123.46	0.00	0.00	0.00
5	B_2u	139i	139i	14.09	0.00	0.00	0.00
6	B_3g	331	331	0.00	8.92	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.953	1.284
S2	0.953	-1.284
S3	-0.953	1.284
S4	-0.953	-1.284

	S1	S2	S3	S4
S1		2.5677	1.9053	3.1974
S2	2.5677		3.1974	1.9053
S3	1.9053	3.1974		2.5677
S4	3.1974	1.9053	2.5677

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.433		S1	S3	S4	47.433
S2	S1	S3	47.433		S2	S4	S3	47.433

<r²>	172.346
(<r²>)^1/2	13.128

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.026		S1	S3	S4	72.974
S2	S1	S3	107.026		S2	S4	S3	72.974

Number	Element	Mulliken
1	S	0.286
2	S	0.286
3	S	-0.286
4	S	-0.286

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

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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