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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2D	¹A₁
1	2	no	C2V	¹A₁
1	3	no	D2H	¹A_G

	hartrees
Energy at 0K	-39.703083
Energy at 298.15K
HF Energy	-39.703083
Nuclear repulsion energy	49.333581

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	587	527	0.00	77.39	0.07	0.14
2	A₁	197	177	0.00	4.46	0.72	0.83
3	B₁	558	501	0.00	42.87	0.75	0.86
4	B₂	361	324	0.47	9.38	0.75	0.86
5	E	536	482	0.10	10.44	0.75	0.86
5	E	536	482	0.10	10.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.438	0.285
S2	0.000	-1.438	0.285
S3	-1.438	0.000	-0.285
S4	1.438	0.000	-0.285

	S1	S2	S3	S4
S1		2.8758	2.1117	2.1117
S2	2.8758		2.1117	2.1117
S3	2.1117	2.1117		2.8758
S4	2.1117	2.1117	2.8758

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

using model chemistry: HF/CEP-31G*

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	-39.674851
Energy at 298.15K
HF Energy	-39.674851
Nuclear repulsion energy	46.630489

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	712	639	10.14	29.01	0.60	0.75
2	A₁	557	500	5.56	387.03	0.26	0.41
3	A₁	138	124	0.00	29.05	0.45	0.62
4	A₂	215	194	0.00	0.60	0.75	0.86
5	B₂	636	571	504.23	0.49	0.75	0.86
6	B₂	360	323	2.00	14.69	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.004	0.899
S2	-1.004	0.899
S3	1.695	-0.899
S4	-1.695	-0.899

	S1	S2	S3	S4
S1		2.0072	1.9269	3.2432
S2	2.0072		3.2432	1.9269
S3	1.9269	3.2432		3.3907
S4	3.2432	1.9269	3.3907

	hartrees
Energy at 0K	-39.643310
Energy at 298.15K
HF Energy	-39.643310
Nuclear repulsion energy	47.645000

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	821	737	0.00	48.26	0.35	0.52
2	A_g	332	299	0.00	970.75	0.33	0.49
3	A_u	281	252	0.00	0.00	0.00	0.00
4	B_1u	709	637	631.42	0.00	0.00	0.00
5	B_2u	326i	293i	59.50	0.00	0.00	0.00
6	B_3g	376	338	0.00	18.68	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.941	1.251
S2	0.941	-1.251
S3	-0.941	1.251
S4	-0.941	-1.251

	S1	S2	S3	S4
S1		2.5024	1.8815	3.1308
S2	2.5024		3.1308	1.8815
S3	1.8815	3.1308		2.5024
S4	3.1308	1.8815	2.5024

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.084		S1	S3	S4	47.084
S2	S1	S3	47.084		S2	S4	S3	47.084

<r²>	82.109
(<r²>)^1/2	9.061

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	111.039		S1	S3	S4	68.961
S2	S1	S3	111.039		S2	S4	S3	68.961

Number	Element	Mulliken
1	S	0.185
2	S	0.185
3	S	-0.185
4	S	-0.185

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

using model chemistry: HF/CEP-31G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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