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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	-40.555586
Energy at 298.15K
HF Energy	-40.555586
Nuclear repulsion energy	48.816686

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	530	530	0.00	54.87	0.06	0.11
2	A₁	200	200	0.00	5.30	0.72	0.84
3	B₁	480	480	0.00	32.86	0.75	0.86
4	B₂	307	307	0.14	11.04	0.75	0.86
5	E	458	458	0.04	8.45	0.75	0.86
5	E	458	458	0.04	8.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.446	0.313
S2	0.000	-1.446	0.313
S3	-1.446	0.000	-0.313
S4	1.446	0.000	-0.313

	S1	S2	S3	S4
S1		2.8912	2.1382	2.1382
S2	2.8912		2.1382	2.1382
S3	2.1382	2.1382		2.8912
S4	2.1382	2.1382	2.8912

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

using model chemistry: wB97X-D/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	-40.568252
Energy at 298.15K
HF Energy	-40.568252
Nuclear repulsion energy	46.375607

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	708	708	4.99	31.99	0.23	0.37
2	A₁	415	415	9.13	49.12	0.22	0.37
3	A₁	140	140	1.18	12.20	0.48	0.65
4	A₂	219	219	0.00	0.07	0.75	0.86
5	B₂	681	681	172.41	3.54	0.75	0.86
6	B₂	342	342	0.22	17.29	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.068	0.932
S2	-1.068	0.932
S3	1.586	-0.932
S4	-1.586	-0.932

	S1	S2	S3	S4
S1		2.1352	1.9341	3.2427
S2	2.1352		3.2427	1.9341
S3	1.9341	3.2427		3.1726
S4	3.2427	1.9341	3.1726

	hartrees
Energy at 0K	-40.561788
Energy at 298.15K
HF Energy	-40.561788
Nuclear repulsion energy	47.027366

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	761	0.00	40.51	0.28	0.44
2	A_g	308	308	0.00	41.85	0.29	0.45
3	A_u	256	256	0.00	0.00	0.00	0.00
4	B_1u	708	708	179.61	0.00	0.00	0.00
5	B_2u	169i	169i	28.66	0.00	0.00	0.00
6	B_3g	352	352	0.00	18.64	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.958	1.261
S2	0.958	-1.261
S3	-0.958	1.261
S4	-0.958	-1.261

	S1	S2	S3	S4
S1		2.5228	1.9151	3.1673
S2	2.5228		3.1673	1.9151
S3	1.9151	3.1673		2.5228
S4	3.1673	1.9151	2.5228

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.460		S1	S3	S4	47.460
S2	S1	S3	47.460		S2	S4	S3	47.460

<r²>	82.615
(<r²>)^1/2	9.089

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	105.556		S1	S3	S4	74.444
S2	S1	S3	105.556		S2	S4	S3	74.444

Number	Element	Mulliken
1	S	0.121
2	S	0.121
3	S	-0.121
4	S	-0.121

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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