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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	-1592.808703
Energy at 298.15K
HF Energy	-1592.808703
Nuclear repulsion energy	345.244301

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	491	491	0.00	53.00	0.08	0.14
2	A₁	197	197	0.00	3.80	0.71	0.83
3	B₁	411	411	0.00	37.67	0.75	0.86
4	B₂	291	291	0.06	11.00	0.75	0.86
5	E	398	398	0.28	7.66	0.75	0.86
5	E	398	398	0.28	7.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.449	0.330
S2	0.000	-1.449	0.330
S3	-1.449	0.000	-0.330
S4	1.449	0.000	-0.330

	S1	S2	S3	S4
S1		2.8975	2.1525	2.1525
S2	2.8975		2.1525	2.1525
S3	2.1525	2.1525		2.8975
S4	2.1525	2.1525	2.8975

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

using model chemistry: TPSSh/6-311G**

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	-1592.842650
Energy at 298.15K
HF Energy	-1592.842650
Nuclear repulsion energy	328.802262

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	682	682	1.38	36.71	0.25	0.40
2	A₁	278	278	5.63	35.85	0.26	0.42
3	A₁	61	61	8.52	2.25	0.63	0.77
4	A₂	222	222	0.00	0.08	0.75	0.86
5	B₂	647	647	139.27	1.79	0.75	0.86
6	B₂	321	321	0.03	14.70	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.153	0.945
S2	-1.153	0.945
S3	1.488	-0.945
S4	-1.488	-0.945

	S1	S2	S3	S4
S1		2.3069	1.9195	3.2482
S2	2.3069		3.2482	1.9195
S3	1.9195	3.2482		2.9765
S4	3.2482	1.9195	2.9765

	hartrees
Energy at 0K	-1592.842376
Energy at 298.15K
HF Energy	-1592.842376
Nuclear repulsion energy	329.845446

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	705	705	0.00	40.50	0.26	0.42
2	A_g	278	278	0.00	32.89	0.29	0.45
3	A_u	236	236	0.00	0.00	0.00	0.00
4	B_1u	659	659	142.74	0.00	0.00	0.00
5	B_2u	48i	48i	20.13	0.00	0.00	0.00
6	B_3g	320	320	0.00	15.04	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.956	1.300
S2	0.956	-1.300
S3	-0.956	1.300
S4	-0.956	-1.300

	S1	S2	S3	S4
S1		2.6006	1.9118	3.2277
S2	2.6006		3.2277	1.9118
S3	1.9118	3.2277		2.6006
S4	3.2277	1.9118	2.6006

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.697		S1	S3	S4	47.697
S2	S1	S3	47.697		S2	S4	S3	47.697

<r²>	173.834
(<r²>)^1/2	13.185

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	100.046		S1	S3	S4	79.954
S2	S1	S3	100.046		S2	S4	S3	79.954

Number	Element	Mulliken
1	S	0.083
2	S	0.083
3	S	-0.083
4	S	-0.083

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

using model chemistry: TPSSh/6-311G**

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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