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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	-1592.813286
Energy at 298.15K
HF Energy	-1592.813286
Nuclear repulsion energy	345.510323

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	509	492	0.00	43.02	0.04	0.08
2	A₁	201	194	0.00	0.96	0.71	0.83
3	B₁	433	419	0.00	19.34	0.75	0.86
4	B₂	291	281	0.03	8.04	0.75	0.86
5	E	414	400	0.07	3.48	0.75	0.86
5	E	414	400	0.07	3.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.448	0.330
S2	0.000	-1.448	0.330
S3	-1.448	0.000	-0.330
S4	1.448	0.000	-0.330

	S1	S2	S3	S4
S1		2.8951	2.1509	2.1509
S2	2.8951		2.1509	2.1509
S3	2.1509	2.1509		2.8951
S4	2.1509	2.1509	2.8951

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

using model chemistry: TPSSh/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	-1592.844300
Energy at 298.15K
HF Energy	-1592.844300
Nuclear repulsion energy	328.610506

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	684	662	2.92	34.05	0.08	0.14
2	A₁	317	307	5.54	31.84	0.17	0.29
3	A₁	107	104	2.27	5.89	0.43	0.60
4	A₂	214	207	0.00	0.13	0.75	0.86
5	B₂	654	632	106.75	2.43	0.75	0.86
6	B₂	323	312	0.02	8.93	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.109	0.942
S2	-1.109	0.942
S3	1.539	-0.942
S4	-1.539	-0.942

	S1	S2	S3	S4
S1		2.2186	1.9331	3.2501
S2	2.2186		3.2501	1.9331
S3	1.9331	3.2501		3.0770
S4	3.2501	1.9331	3.0770

	hartrees
Energy at 0K	-1592.842485
Energy at 298.15K
HF Energy	-1592.842485
Nuclear repulsion energy	330.195227

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	718	694	0.00	37.41	0.10	0.18
2	A_g	284	275	0.00	30.21	0.19	0.32
3	A_u	235	228	0.00	0.00	0.00	0.00
4	B_1u	668	646	111.57	0.00	0.00	0.00
5	B_2u	100i	96i	12.42	0.00	0.00	0.00
6	B_3g	324	314	0.00	9.33	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.961	1.290
S2	0.961	-1.290
S3	-0.961	1.290
S4	-0.961	-1.290

	S1	S2	S3	S4
S1		2.5808	1.9215	3.2175
S2	2.5808		3.2175	1.9215
S3	1.9215	3.2175		2.5808
S4	3.2175	1.9215	2.5808

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.702		S1	S3	S4	47.702
S2	S1	S3	47.702		S2	S4	S3	47.702

<r²>	172.833
(<r²>)^1/2	13.147

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	102.828		S1	S3	S4	77.172
S2	S1	S3	102.828		S2	S4	S3	77.172

Number	Element	Mulliken
1	S	0.073
2	S	0.073
3	S	-0.073
4	S	-0.073

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

using model chemistry: TPSSh/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)