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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	-1592.702158
Energy at 298.15K
HF Energy	-1592.702158
Nuclear repulsion energy	343.489923

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	485	464	0.00	53.33	0.07	0.13
2	A₁	188	180	0.00	3.12	0.75	0.86
3	B₁	416	399	0.00	37.19	0.75	0.86
4	B₂	304	291	0.26	12.18	0.75	0.86
5	E	397	380	0.21	7.00	0.75	0.86
5	E	397	380	0.21	7.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.463	0.311
S2	0.000	-1.463	0.311
S3	-1.463	0.000	-0.311
S4	1.463	0.000	-0.311

	S1	S2	S3	S4
S1		2.9251	2.1600	2.1600
S2	2.9251		2.1600	2.1600
S3	2.1600	2.1600		2.9251
S4	2.1600	2.1600	2.9251

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

using model chemistry: B3LYPultrafine/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	-1592.736433
Energy at 298.15K
HF Energy	-1592.736433
Nuclear repulsion energy	325.462820

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	662	634	2.01	31.40	0.24	0.38
2	A₁	317	304	6.87	32.53	0.23	0.37
3	A₁	95	91	1.18	9.47	0.51	0.67
4	A₂	206	197	0.00	0.16	0.75	0.86
5	B₂	640	613	122.36	2.56	0.75	0.86
6	B₂	322	309	0.03	15.83	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.098	0.932
S2	-1.098	0.932
S3	1.624	-0.932
S4	-1.624	-0.932

	S1	S2	S3	S4
S1		2.1969	1.9359	3.2989
S2	2.1969		3.2989	1.9359
S3	1.9359	3.2989		3.2477
S4	3.2989	1.9359	3.2477

	hartrees
Energy at 0K	-1592.734065
Energy at 298.15K
HF Energy	-1592.734065
Nuclear repulsion energy	328.239206

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	707	677	0.00	38.05	0.28	0.44
2	A_g	270	259	0.00	32.49	0.28	0.44
3	A_u	235	225	0.00	0.00	0.00	0.00
4	B_1u	661	633	133.03	0.00	0.00	0.00
5	B_2u	89i	86i	16.26	0.00	0.00	0.00
6	B_3g	323	309	0.00	17.73	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.960	1.307
S2	0.960	-1.307
S3	-0.960	1.307
S4	-0.960	-1.307

	S1	S2	S3	S4
S1		2.6140	1.9207	3.2438
S2	2.6140		3.2438	1.9207
S3	1.9207	3.2438		2.6140
S4	3.2438	1.9207	2.6140

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.383		S1	S3	S4	47.383
S2	S1	S3	47.383		S2	S4	S3	47.383

<r²>	175.292
(<r²>)^1/2	13.240

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	105.748		S1	S3	S4	74.252
S2	S1	S3	105.748		S2	S4	S3	74.252

Number	Element	Mulliken
1	S	0.091
2	S	0.091
3	S	-0.091
4	S	-0.091

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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