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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	-1585.424362
Energy at 298.15K
HF Energy	-1585.424362
Nuclear repulsion energy	349.795749

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	496	473	0.00	47.13	0.06	0.12
2	A₁	203	193	0.00	3.61	0.75	0.86
3	B₁	422	403	0.00	31.51	0.75	0.86
4	B₂	316	301	0.55	12.28	0.75	0.86
5	E	403	385	0.10	7.35	0.75	0.86
5	E	403	385	0.10	7.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.431	0.323
S2	0.000	-1.431	0.323
S3	-1.431	0.000	-0.323
S4	1.431	0.000	-0.323

	S1	S2	S3	S4
S1		2.8614	2.1241	2.1241
S2	2.8614		2.1241	2.1241
S3	2.1241	2.1241		2.8614
S4	2.1241	2.1241	2.8614

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

using model chemistry: B1B95/3-21G*

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	-1585.460012
Energy at 298.15K
HF Energy	-1585.460012
Nuclear repulsion energy	334.098321

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	716	684	2.05	29.19	0.25	0.39
2	A₁	302	289	6.17	36.17	0.25	0.40
3	A₁	102	97	4.12	3.84	0.64	0.78
4	A₂	230	220	0.00	0.10	0.75	0.86
5	B₂	683	652	132.08	1.69	0.75	0.86
6	B₂	346	330	0.01	15.79	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.091	0.923
S2	-1.091	0.923
S3	1.523	-0.923
S4	-1.523	-0.923

	S1	S2	S3	S4
S1		2.1817	1.8965	3.2002
S2	2.1817		3.2002	1.8965
S3	1.8965	3.2002		3.0457
S4	3.2002	1.8965	3.0457

	hartrees
Energy at 0K	-1585.459105
Energy at 298.15K
HF Energy	-1585.459105
Nuclear repulsion energy	334.072164

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	757	723	0.00	33.74	0.29	0.45
2	A_g	295	282	0.00	33.32	0.28	0.44
3	A_u	250	239	0.00	0.00	0.00	0.00
4	B_1u	705	673	146.41	0.00	0.00	0.00
5	B_2u	39i	37i	14.94	0.00	0.00	0.00
6	B_3g	341	326	0.00	17.36	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.942	1.286
S2	0.942	-1.286
S3	-0.942	1.286
S4	-0.942	-1.286

	S1	S2	S3	S4
S1		2.5715	1.8850	3.1884
S2	2.5715		3.1884	1.8850
S3	1.8850	3.1884		2.5715
S4	3.1884	1.8850	2.5715

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.657		S1	S3	S4	47.657
S2	S1	S3	47.657		S2	S4	S3	47.657

<r²>	169.989
(<r²>)^1/2	13.038

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	103.167		S1	S3	S4	76.833
S2	S1	S3	103.167		S2	S4	S3	76.833

Number	Element	Mulliken
1	S	0.074
2	S	0.074
3	S	-0.074
4	S	-0.074

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

using model chemistry: B1B95/3-21G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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