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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	-1575.096933
Energy at 298.15K
HF Energy	-1575.096933
Nuclear repulsion energy	341.528969

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	619	552	0.00	24.64	0.09	0.16
2	A₁	157	140	0.00	1.84	0.73	0.84
3	B₁	563	502	0.00	15.30	0.75	0.86
4	B₂	337	300	0.84	6.23	0.75	0.86
5	E	551	492	1.29	3.37	0.75	0.86
5	E	551	492	1.29	3.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.486	0.257
S2	0.000	-1.486	0.257
S3	-1.486	0.000	-0.257
S4	1.486	0.000	-0.257

	S1	S2	S3	S4
S1		2.9727	2.1642	2.1642
S2	2.9727		2.1642	2.1642
S3	2.1642	2.1642		2.9727
S4	2.1642	2.1642	2.9727

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

using model chemistry: B3LYP/STO-3G

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	-1575.068728
Energy at 298.15K
HF Energy	-1575.068728
Nuclear repulsion energy	327.105771

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	758	676	0.02	15.36	0.21	0.34
2	A₁	371	331	4.75	14.45	0.24	0.39
3	A₁	117	105	7.09	2.06	0.56	0.72
4	A₂	205	183	0.00	0.01	0.75	0.86
5	B₂	756	675	30.13	0.38	0.75	0.86
6	B₂	332	296	0.30	8.92	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.158	0.973
S2	-1.158	0.973
S3	1.436	-0.973
S4	-1.436	-0.973

	S1	S2	S3	S4
S1		2.3165	1.9650	3.2423
S2	2.3165		3.2423	1.9650
S3	1.9650	3.2423		2.8714
S4	3.2423	1.9650	2.8714

	hartrees
Energy at 0K	-1575.068003
Energy at 298.15K
HF Energy	-1575.068003
Nuclear repulsion energy	328.568231

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	792	706	0.00	15.59	0.23	0.37
2	A_g	364	325	0.00	15.89	0.26	0.41
3	A_u	222	198	0.00	0.00	0.00	0.00
4	B_1u	776	692	34.21	0.00	0.00	0.00
5	B_2u	97i	86i	17.44	0.00	0.00	0.00
6	B_3g	336	300	0.00	9.12	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.977	1.280
S2	0.977	-1.280
S3	-0.977	1.280
S4	-0.977	-1.280

	S1	S2	S3	S4
S1		2.5603	1.9545	3.2210
S2	2.5603		3.2210	1.9545
S3	1.9545	3.2210		2.5603
S4	3.2210	1.9545	2.5603

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	46.623		S1	S3	S4	46.623
S2	S1	S3	46.623		S2	S4	S3	46.623

<r²>	173.349
(<r²>)^1/2	13.166

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	98.117		S1	S3	S4	81.883
S2	S1	S3	98.117		S2	S4	S3	81.883

Number	Element	Mulliken
1	S	0.046
2	S	0.046
3	S	-0.046
4	S	-0.046

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

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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