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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	-1592.500380
Energy at 298.15K
HF Energy	-1592.500380
Nuclear repulsion energy	324.874867

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	472	472	0.00	64.86	0.07	0.14
2	A₁	158	158	0.00	7.08	0.74	0.85
3	B₁	403	403	0.00	39.77	0.75	0.86
4	B₂	288	288	0.50	13.82	0.75	0.86
5	E	391	391	0.02	10.28	0.75	0.86
5	E	391	391	0.02	10.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.547	0.326
S2	0.000	-1.547	0.326
S3	-1.547	0.000	-0.326
S4	1.547	0.000	-0.326

	S1	S2	S3	S4
S1		3.0943	2.2834	2.2834
S2	3.0943		2.2834	2.2834
S3	2.2834	2.2834		3.0943
S4	2.2834	2.2834	3.0943

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

using model chemistry: wB97X-D/6-31G

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	-1592.501798
Energy at 298.15K
HF Energy	-1592.501798
Nuclear repulsion energy	313.365809

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	602	602	0.00	39.34	0.22	0.36
2	A₁	316	316	4.17	40.76	0.25	0.40
3	A₁	128	128	3.95	10.43	0.53	0.69
4	A₂	186	186	0.00	0.17	0.75	0.86
5	B₂	585	585	109.06	1.85	0.75	0.86
6	B₂	285	285	0.01	21.03	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.157	1.002
S2	-1.157	1.002
S3	1.584	-1.002
S4	-1.584	-1.002

	S1	S2	S3	S4
S1		2.3150	2.0482	3.3953
S2	2.3150		3.3953	2.0482
S3	2.0482	3.3953		3.1676
S4	3.3953	2.0482	3.1676

	hartrees
Energy at 0K	-1592.499909
Energy at 298.15K
HF Energy	-1592.499909
Nuclear repulsion energy	315.604263

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	650	650	0.00	41.52	0.28	0.44
2	A_g	293	293	0.00	44.72	0.29	0.44
3	A_u	209	209	0.00	0.00	0.00	0.00
4	B_1u	611	611	125.14	0.00	0.00	0.00
5	B_2u	108i	108i	15.70	0.00	0.00	0.00
6	B_3g	284	284	0.00	23.02	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.014	1.337
S2	1.014	-1.337
S3	-1.014	1.337
S4	-1.014	-1.337

	S1	S2	S3	S4
S1		2.6739	2.0287	3.3564
S2	2.6739		3.3564	2.0287
S3	2.0287	3.3564		2.6739
S4	3.3564	2.0287	2.6739

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.345		S1	S3	S4	47.345
S2	S1	S3	47.345		S2	S4	S3	47.345

<r²>	193.260
(<r²>)^1/2	13.902

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	102.013		S1	S3	S4	77.987
S2	S1	S3	102.013		S2	S4	S3	77.987

Number	Element	Mulliken
1	S	0.049
2	S	0.049
3	S	-0.049
4	S	-0.049

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

using model chemistry: wB97X-D/6-31G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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