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

	hartrees
Energy at 0K	-1582.600872
Energy at 298.15K
HF Energy	-1582.600872
Nuclear repulsion energy	351.211480

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	535	483	0.00	77.39	0.08	0.15
2	A₁	191	172	0.00	2.81	0.74	0.85
3	B₁	505	456	0.00	43.50	0.75	0.86
4	B₂	374	337	0.88	10.75	0.75	0.86
5	E	476	430	0.10	9.96	0.75	0.86
5	E	476	430	0.10	9.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.437	0.281
S2	0.000	-1.437	0.281
S3	-1.437	0.000	-0.281
S4	1.437	0.000	-0.281

	S1	S2	S3	S4
S1		2.8743	2.1089	2.1089
S2	2.8743		2.1089	2.1089
S3	2.1089	2.1089		2.8743
S4	2.1089	2.1089	2.8743

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

using model chemistry: HF/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	-1582.585756
Energy at 298.15K
HF Energy	-1582.585756
Nuclear repulsion energy	335.671724

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	716	646	7.00	26.07	0.47	0.64
2	A₁	551	497	5.35	323.53	0.26	0.41
3	A₁	146	132	0.01	27.51	0.46	0.63
4	A₂	224	202	0.00	0.78	0.75	0.86
5	B₂	640	577	449.03	0.01	0.75	0.86
6	B₂	377	340	1.61	12.66	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.990	0.888
S2	-0.990	0.888
S3	1.677	-0.888
S4	-1.677	-0.888

	S1	S2	S3	S4
S1		1.9797	1.9040	3.2041
S2	1.9797		3.2041	1.9040
S3	1.9040	3.2041		3.3544
S4	3.2041	1.9040	3.3544

	hartrees
Energy at 0K	-1582.559285
Energy at 298.15K
HF Energy	-1582.559285
Nuclear repulsion energy	338.100814

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	830	750	0.00	43.83	0.43	0.60
2	A_g	331	298	0.00	6946.43	0.33	0.50
3	A_u	279	252	0.00	0.00	0.00	0.00
4	B_1u	692	624	908.04	0.00	0.00	0.00
5	B_2u	253i	229i	42.85	0.00	0.00	0.00
6	B_3g	380	343	0.00	11.74	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.931	1.271
S2	0.931	-1.271
S3	-0.931	1.271
S4	-0.931	-1.271

	S1	S2	S3	S4
S1		2.5430	1.8611	3.1513
S2	2.5430		3.1513	1.8611
S3	1.8611	3.1513		2.5430
S4	3.1513	1.8611	2.5430

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.040		S1	S3	S4	47.040
S2	S1	S3	47.040		S2	S4	S3	47.040

<r²>	170.384
(<r²>)^1/2	13.053

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	111.161		S1	S3	S4	68.839
S2	S1	S3	111.161		S2	S4	S3	68.839

Number	Element	Mulliken
1	S	0.165
2	S	0.165
3	S	-0.165
4	S	-0.165

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

using model chemistry: HF/3-21G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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