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

	hartrees
Energy at 0K	-1585.288709
Energy at 298.15K
HF Energy	-1585.288709
Nuclear repulsion energy	345.089470

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	468	452	0.00	47.66	0.07	0.13
2	A₁	195	189	0.00	4.03	0.75	0.86
3	B₁	386	373	0.00	32.25	0.75	0.86
4	B₂	303	292	0.44	13.76	0.75	0.86
5	E	366	353	0.25	7.10	0.75	0.86
5	E	366	353	0.25	7.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.451	0.325
S2	0.000	-1.451	0.325
S3	-1.451	0.000	-0.325
S4	1.451	0.000	-0.325

	S1	S2	S3	S4
S1		2.9020	2.1526	2.1526
S2	2.9020		2.1526	2.1526
S3	2.1526	2.1526		2.9020
S4	2.1526	2.1526	2.9020

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

using model chemistry: TPSSh/3-21G*

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	-1585.335011
Energy at 298.15K
HF Energy	-1585.335011
Nuclear repulsion energy	329.488456

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	724	699	0.00	33.31	0.29	0.45
2	A₁	283	274	0.00	30.03	0.27	0.43
3	A₁	72	70	11.70	0.00	0.75	0.86
4	A₂	237	229	0.00	0.00	0.75	0.86
5	B₂	677	654	125.52	0.00	0.75	0.86
6	B₂	328	316	0.00	17.54	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.309	0.952
S2	-1.309	0.952
S3	1.309	-0.952
S4	-1.309	-0.952

	S1	S2	S3	S4
S1		2.6187	1.9039	3.2372
S2	2.6187		3.2372	1.9039
S3	1.9039	3.2372		2.6176
S4	3.2372	1.9039	2.6176

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	724	699	0.00	33.32	0.29	0.45
2	A_g	283	273	0.00	30.03	0.27	0.43
3	A_u	237	229	0.00	0.00	0.00	0.00
4	B_1u	676	653	125.45	0.00	0.00	0.00
5	B_2u	73	70	11.70	0.00	0.00	0.00
6	B_3g	328	316	0.00	17.55	0.75	0.86

	S1	S2	S3	S4
S1		2.6182	1.9041	3.2374
S2	2.6182		3.2374	1.9041
S3	1.9041	3.2374		2.6182
S4	3.2374	1.9041	2.6182

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.619		S1	S3	S4	47.619
S2	S1	S3	47.619		S2	S4	S3	47.619

<r²>	173.959
(<r²>)^1/2	13.189

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	89.983		S1	S3	S4	90.017
S2	S1	S3	89.983		S2	S4	S3	90.017

	x	y	z	Total
	0.000	0.000	-0.002	0.002
CHELPG
AIM
ESP

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

using model chemistry: TPSSh/3-21G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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