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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	-1592.761224
Energy at 298.15K
HF Energy	-1592.761224
Nuclear repulsion energy	352.386529

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	544	519	0.00	38.98	0.05	0.09
2	A₁	206	197	0.00	1.66	0.75	0.86
3	B₁	485	463	0.00	18.58	0.75	0.86
4	B₂	302	288	0.01	8.89	0.75	0.86
5	E	457	436	0.01	4.19	0.75	0.86
5	E	457	436	0.01	4.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.423	0.311
S2	0.000	-1.423	0.311
S3	-1.423	0.000	-0.311
S4	1.423	0.000	-0.311

	S1	S2	S3	S4
S1		2.8468	2.1067	2.1067
S2	2.8468		2.1067	2.1067
S3	2.1067	2.1067		2.8468
S4	2.1067	2.1067	2.8468

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-1592.782941
Energy at 298.15K
HF Energy	-1592.782941
Nuclear repulsion energy	334.011961

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	707	675	6.76	26.49	0.16	0.27
2	A₁	419	400	5.62	38.95	0.19	0.31
3	A₁	117	111	0.33	11.29	0.46	0.63
4	A₂	220	210	0.00	0.24	0.75	0.86
5	B₂	679	648	122.90	3.23	0.75	0.86
6	B₂	343	328	0.29	11.74	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.042	0.911
S2	-1.042	0.911
S3	1.598	-0.911
S4	-1.598	-0.911

	S1	S2	S3	S4
S1		2.0848	1.9055	3.2082
S2	2.0848		3.2082	1.9055
S3	1.9055	3.2082		3.1953
S4	3.2082	1.9055	3.1953

	hartrees
Energy at 0K	-1592.775729
Energy at 298.15K
HF Energy	-1592.775729
Nuclear repulsion energy	338.685381

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	759	725	0.00	34.06	0.20	0.34
2	A_g	309	295	0.00	35.90	0.25	0.40
3	A_u	260	248	0.00	0.00	0.00	0.00
4	B_1u	700	668	129.16	0.00	0.00	0.00
5	B_2u	168i	161i	18.93	0.00	0.00	0.00
6	B_3g	351	335	0.00	13.97	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.943	1.249
S2	0.943	-1.249
S3	-0.943	1.249
S4	-0.943	-1.249

	S1	S2	S3	S4
S1		2.4971	1.8866	3.1297
S2	2.4971		3.1297	1.8866
S3	1.8866	3.1297		2.4971
S4	3.1297	1.8866	2.4971

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.495		S1	S3	S4	47.495
S2	S1	S3	47.495		S2	S4	S3	47.495

<r²>	167.254
(<r²>)^1/2	12.933

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.941		S1	S3	S4	73.059
S2	S1	S3	106.941		S2	S4	S3	73.059

Number	Element	Mulliken
1	S	0.140
2	S	0.140
3	S	-0.140
4	S	-0.140

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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