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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	-1593.004215
Energy at 298.15K
HF Energy	-1593.004215
Nuclear repulsion energy	353.301623

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	543	520	0.00	39.31	0.04	0.08
2	A₁	211	202	0.00	2.41	0.74	0.85
3	B₁	479	458	0.00	17.05	0.75	0.86
4	B₂	301	288	0.00	8.35	0.75	0.86
5	E	455	436	0.01	4.50	0.75	0.86
5	E	455	436	0.01	4.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.416	0.323
S2	0.000	-1.416	0.323
S3	-1.416	0.000	-0.323
S4	1.416	0.000	-0.323

	S1	S2	S3	S4
S1		2.8311	2.1035	2.1035
S2	2.8311		2.1035	2.1035
S3	2.1035	2.1035		2.8311
S4	2.1035	2.1035	2.8311

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

using model chemistry: B1B95/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	-1593.024757
Energy at 298.15K
HF Energy	-1593.024757
Nuclear repulsion energy	335.200026

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	705	675	6.03	26.36	0.15	0.26
2	A₁	406	388	6.01	39.51	0.19	0.32
3	A₁	119	114	0.59	10.40	0.44	0.61
4	A₂	221	211	0.00	0.12	0.75	0.86
5	B₂	675	646	122.23	3.33	0.75	0.86
6	B₂	340	326	0.19	11.42	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.046	0.914
S2	-1.046	0.914
S3	1.570	-0.914
S4	-1.570	-0.914

	S1	S2	S3	S4
S1		2.0910	1.9027	3.1918
S2	2.0910		3.1918	1.9027
S3	1.9027	3.1918		3.1407
S4	3.1918	1.9027	3.1407

	hartrees
Energy at 0K	-1593.018446
Energy at 298.15K
HF Energy	-1593.018446
Nuclear repulsion energy	338.924991

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	761	728	0.00	33.09	0.20	0.33
2	A_g	308	295	0.00	37.22	0.24	0.39
3	A_u	257	246	0.00	0.00	0.00	0.00
4	B_1u	701	671	129.97	0.00	0.00	0.00
5	B_2u	160i	153i	18.70	0.00	0.00	0.00
6	B_3g	345	330	0.00	13.06	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.942	1.249
S2	0.942	-1.249
S3	-0.942	1.249
S4	-0.942	-1.249

	S1	S2	S3	S4
S1		2.4979	1.8834	3.1284
S2	2.4979		3.1284	1.8834
S3	1.8834	3.1284		2.4979
S4	3.1284	1.8834	2.4979

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.705		S1	S3	S4	47.705
S2	S1	S3	47.705		S2	S4	S3	47.705

<r²>	166.295
(<r²>)^1/2	12.896

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.011		S1	S3	S4	73.989
S2	S1	S3	106.011		S2	S4	S3	73.989

Number	Element	Mulliken
1	S	0.134
2	S	0.134
3	S	-0.134
4	S	-0.134

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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