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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	-1592.718070
Energy at 298.15K
HF Energy	-1592.718070
Nuclear repulsion energy	348.571214

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	515	491	0.00	49.21	0.07	0.13
2	A₁	201	191	0.00	0.90	0.63	0.77
3	B₁	451	429	0.00	38.18	0.75	0.86
4	B₂	313	298	0.17	8.53	0.75	0.86
5	E	431	410	0.05	5.80	0.75	0.86
5	E	431	410	0.05	5.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.439	0.313
S2	0.000	-1.439	0.313
S3	-1.439	0.000	-0.313
S4	1.439	0.000	-0.313

	S1	S2	S3	S4
S1		2.8785	2.1296	2.1296
S2	2.8785		2.1296	2.1296
S3	2.1296	2.1296		2.8785
S4	2.1296	2.1296	2.8785

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

using model chemistry: mPW1PW91/6-31+G**

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	-1592.745005
Energy at 298.15K
HF Energy	-1592.745005
Nuclear repulsion energy	330.324925

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	688	655	3.33	33.16	0.13	0.23
2	A₁	361	343	7.45	34.71	0.19	0.32
3	A₁	106	101	0.99	10.31	0.50	0.67
4	A₂	214	204	0.00	0.88	0.75	0.86
5	B₂	663	631	142.16	3.82	0.75	0.86
6	B₂	335	319	0.05	12.12	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.071	0.922
S2	-1.071	0.922
S3	1.598	-0.922
S4	-1.598	-0.922

	S1	S2	S3	S4
S1		2.1423	1.9186	3.2449
S2	2.1423		3.2449	1.9186
S3	1.9186	3.2449		3.1969
S4	3.2449	1.9186	3.1969

	hartrees
Energy at 0K	-1592.741478
Energy at 298.15K
HF Energy	-1592.741478
Nuclear repulsion energy	333.439615

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	739	703	0.00	41.63	0.17	0.29
2	A_g	292	278	0.00	32.58	0.25	0.41
3	A_u	247	235	0.00	0.00	0.00	0.00
4	B_1u	689	655	152.75	0.00	0.00	0.00
5	B_2u	111i	106i	21.33	0.00	0.00	0.00
6	B_3g	337	320	0.00	13.82	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.951	1.279
S2	0.951	-1.279
S3	-0.951	1.279
S4	-0.951	-1.279

	S1	S2	S3	S4
S1		2.5573	1.9017	3.1869
S2	2.5573		3.1869	1.9017
S3	1.9017	3.1869		2.5573
S4	3.1869	1.9017	2.5573

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.482		S1	S3	S4	47.482
S2	S1	S3	47.482		S2	S4	S3	47.482

<r²>	171.123
(<r²>)^1/2	13.081

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	105.953		S1	S3	S4	74.047
S2	S1	S3	105.953		S2	S4	S3	74.047

Number	Element	Mulliken
1	S	0.119
2	S	0.119
3	S	-0.119
4	S	-0.119

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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