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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	-1592.804748
Energy at 298.15K
HF Energy	-1592.804748
Nuclear repulsion energy	342.556068

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	481	464	0.00	57.36	0.08	0.15
2	A₁	189	182	0.00	3.88	0.71	0.83
3	B₁	408	394	0.00	40.40	0.75	0.86
4	B₂	299	289	0.03	10.57	0.75	0.86
5	E	392	379	0.22	7.88	0.75	0.86
5	E	392	379	0.22	7.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.464	0.320
S2	0.000	-1.464	0.320
S3	-1.464	0.000	-0.320
S4	1.464	0.000	-0.320

	S1	S2	S3	S4
S1		2.9285	2.1672	2.1672
S2	2.9285		2.1672	2.1672
S3	2.1672	2.1672		2.9285
S4	2.1672	2.1672	2.9285

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

using model chemistry: B3LYP/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	-1592.835603
Energy at 298.15K
HF Energy	-1592.835603
Nuclear repulsion energy	325.382391

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	649	627	2.22	35.25	0.24	0.39
2	A₁	300	290	7.79	37.43	0.25	0.39
3	A₁	85	82	2.06	8.05	0.49	0.66
4	A₂	207	200	0.00	0.13	0.75	0.86
5	B₂	622	601	150.02	3.47	0.75	0.86
6	B₂	320	309	0.01	14.91	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.114	0.935
S2	-1.114	0.935
S3	1.603	-0.935
S4	-1.603	-0.935

	S1	S2	S3	S4
S1		2.2272	1.9334	3.2979
S2	2.2272		3.2979	1.9334
S3	1.9334	3.2979		3.2051
S4	3.2979	1.9334	3.2051

	hartrees
Energy at 0K	-1592.833977
Energy at 298.15K
HF Energy	-1592.833977
Nuclear repulsion energy	328.343237

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	692	669	0.00	42.23	0.27	0.43
2	A_g	271	262	0.00	35.74	0.29	0.45
3	A_u	234	226	0.00	0.00	0.00	0.00
4	B_1u	644	623	156.82	0.00	0.00	0.00
5	B_2u	82i	79i	21.54	0.00	0.00	0.00
6	B_3g	321	310	0.00	16.09	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.959	1.308
S2	0.959	-1.308
S3	-0.959	1.308
S4	-0.959	-1.308

	S1	S2	S3	S4
S1		2.6157	1.9183	3.2438
S2	2.6157		3.2438	1.9183
S3	1.9183	3.2438		2.6157
S4	3.2438	1.9183	2.6157

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.497		S1	S3	S4	47.497
S2	S1	S3	47.497		S2	S4	S3	47.497

<r²>	176.563
(<r²>)^1/2	13.288

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	104.649		S1	S3	S4	75.351
S2	S1	S3	104.649		S2	S4	S3	75.351

Number	Element	Mulliken
1	S	0.108
2	S	0.108
3	S	-0.108
4	S	-0.108

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

using model chemistry: B3LYP/6-311G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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