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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	-1592.561470
Energy at 298.15K
HF Energy	-1592.561470
Nuclear repulsion energy	348.700725

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	521	496	0.00	55.55	0.07	0.13
2	A₁	199	189	0.00	0.92	0.63	0.77
3	B₁	467	444	0.00	39.32	0.75	0.86
4	B₂	325	310	0.14	7.99	0.75	0.86
5	E	445	424	0.00	6.56	0.75	0.86
5	E	445	424	0.00	6.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.438	0.314
S2	0.000	-1.438	0.314
S3	-1.438	0.000	-0.314
S4	1.438	0.000	-0.314

	S1	S2	S3	S4
S1		2.8768	2.1290	2.1290
S2	2.8768		2.1290	2.1290
S3	2.1290	2.1290		2.8768
S4	2.1290	2.1290	2.8768

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

using model chemistry: M06-2X/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	-1592.573904
Energy at 298.15K
HF Energy	-1592.573904
Nuclear repulsion energy	332.082351

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	3.88	35.52	0.11	0.20
2	A₁	407	387	7.23	52.74	0.20	0.33
3	A₁	125	119	0.59	15.56	0.47	0.64
4	A₂	213	203	0.00	1.49	0.75	0.86
5	B₂	660	628	190.18	4.99	0.75	0.86
6	B₂	337	321	0.19	11.71	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.047	0.917
S2	-1.047	0.917
S3	1.609	-0.917
S4	-1.609	-0.917

	S1	S2	S3	S4
S1		2.0937	1.9173	3.2269
S2	2.0937		3.2269	1.9173
S3	1.9173	3.2269		3.2176
S4	3.2269	1.9173	3.2176

	hartrees
Energy at 0K	-1592.567506
Energy at 298.15K
HF Energy	-1592.567506
Nuclear repulsion energy	335.979322

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	758	722	0.00	43.30	0.18	0.30
2	A_g	314	299	0.00	49.46	0.26	0.41
3	A_u	253	241	0.00	0.00	0.00	0.00
4	B_1u	696	663	209.80	0.00	0.00	0.00
5	B_2u	141i	134i	27.06	0.00	0.00	0.00
6	B_3g	344	327	0.00	14.86	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.946	1.265
S2	0.946	-1.265
S3	-0.946	1.265
S4	-0.946	-1.265

	S1	S2	S3	S4
S1		2.5298	1.8930	3.1596
S2	2.5298		3.1596	1.8930
S3	1.8930	3.1596		2.5298
S4	3.1596	1.8930	2.5298

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.499		S1	S3	S4	47.499
S2	S1	S3	47.499		S2	S4	S3	47.499

<r²>	171.187
(<r²>)^1/2	13.084

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.043		S1	S3	S4	72.957
S2	S1	S3	107.043		S2	S4	S3	72.957

Number	Element	Mulliken
1	S	0.141
2	S	0.141
3	S	-0.141
4	S	-0.141

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

using model chemistry: M06-2X/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)