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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	-1592.673924
Energy at 298.15K
HF Energy	-1592.673924
Nuclear repulsion energy	348.157825

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	521	521	0.00	60.33	0.08	0.15
2	A₁	196	196	0.00	3.45	0.67	0.80
3	B₁	465	465	0.00	39.76	0.75	0.86
4	B₂	318	318	0.08	9.07	0.75	0.86
5	E	445	445	0.00	8.83	0.75	0.86
5	E	445	445	0.00	8.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.439	0.318
S2	0.000	-1.439	0.318
S3	-1.439	0.000	-0.318
S4	1.439	0.000	-0.318

	S1	S2	S3	S4
S1		2.8789	2.1330	2.1330
S2	2.8789		2.1330	2.1330
S3	2.1330	2.1330		2.8789
S4	2.1330	2.1330	2.8789

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

using model chemistry: M06-2X/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	-1592.682666
Energy at 298.15K
HF Energy	-1592.682666
Nuclear repulsion energy	332.279439

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	675	675	3.64	37.12	0.19	0.32
2	A₁	392	392	8.63	59.49	0.25	0.40
3	A₁	127	127	0.89	15.33	0.45	0.62
4	A₂	217	217	0.00	0.42	0.75	0.86
5	B₂	645	645	218.44	5.48	0.75	0.86
6	B₂	338	338	0.16	12.96	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.052	0.918
S2	-1.052	0.918
S3	1.597	-0.918
S4	-1.597	-0.918

	S1	S2	S3	S4
S1		2.1039	1.9156	3.2235
S2	2.1039		3.2235	1.9156
S3	1.9156	3.2235		3.1947
S4	3.2235	1.9156	3.1947

	hartrees
Energy at 0K	-1592.676969
Energy at 298.15K
HF Energy	-1592.676969
Nuclear repulsion energy	336.381984

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	750	750	0.00	44.90	0.26	0.42
2	A_g	317	317	0.00	55.00	0.30	0.47
3	A_u	256	256	0.00	0.00	0.00	0.00
4	B_1u	686	686	237.31	0.00	0.00	0.00
5	B_2u	144i	144i	33.39	0.00	0.00	0.00
6	B_3g	344	344	0.00	15.76	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.945	1.264
S2	0.945	-1.264
S3	-0.945	1.264
S4	-0.945	-1.264

	S1	S2	S3	S4
S1		2.5289	1.8892	3.1567
S2	2.5289		3.1567	1.8892
S3	1.8892	3.1567		2.5289
S4	3.1567	1.8892	2.5289

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.558		S1	S3	S4	47.558
S2	S1	S3	47.558		S2	S4	S3	47.558

<r²>	171.837
(<r²>)^1/2	13.109

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.542		S1	S3	S4	73.458
S2	S1	S3	106.542		S2	S4	S3	73.458

Number	Element	Mulliken
1	S	0.141
2	S	0.141
3	S	-0.141
4	S	-0.141

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

using model chemistry: M06-2X/6-311G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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