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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	-1585.152372
Energy at 298.15K
HF Energy	-1585.152372
Nuclear repulsion energy	348.715664

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	502	476	0.00	53.80	0.07	0.13
2	A₁	188	178	0.00	3.29	0.74	0.85
3	B₁	443	420	0.00	35.45	0.75	0.86
4	B₂	329	312	0.42	11.61	0.75	0.86
5	E	416	394	0.00	8.13	0.75	0.86
5	E	416	394	0.00	8.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.439	0.313
S2	0.000	-1.439	0.313
S3	-1.439	0.000	-0.313
S4	1.439	0.000	-0.313

	S1	S2	S3	S4
S1		2.8773	2.1288	2.1288
S2	2.8773		2.1288	2.1288
S3	2.1288	2.1288		2.8773
S4	2.1288	2.1288	2.8773

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

using model chemistry: M06-2X/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	-1585.172407
Energy at 298.15K
HF Energy	-1585.172407
Nuclear repulsion energy	334.824223

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	708	671	2.71	31.28	0.20	0.33
2	A₁	366	347	7.28	47.48	0.25	0.40
3	A₁	120	114	1.39	10.81	0.51	0.68
4	A₂	224	212	0.00	0.26	0.75	0.86
5	B₂	677	641	173.21	2.94	0.75	0.86
6	B₂	348	330	0.11	14.62	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.049	0.915
S2	-1.049	0.915
S3	1.571	-0.915
S4	-1.571	-0.915

	S1	S2	S3	S4
S1		2.0989	1.9026	3.1962
S2	2.0989		3.1962	1.9026
S3	1.9026	3.1962		3.1423
S4	3.1962	1.9026	3.1423

	hartrees
Energy at 0K	-1585.168735
Energy at 298.15K
HF Energy	-1585.168735
Nuclear repulsion energy	336.127491

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	768	727	0.00	36.22	0.30	0.46
2	A_g	319	302	0.00	48.61	0.29	0.45
3	A_u	256	242	0.00	0.00	0.00	0.00
4	B_1u	702	665	200.24	0.00	0.00	0.00
5	B_2u	118i	112i	19.93	0.00	0.00	0.00
6	B_3g	350	332	0.00	17.91	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.941	1.272
S2	0.941	-1.272
S3	-0.941	1.272
S4	-0.941	-1.272

	S1	S2	S3	S4
S1		2.5442	1.8814	3.1643
S2	2.5442		3.1643	1.8814
S3	1.8814	3.1643		2.5442
S4	3.1643	1.8814	2.5442

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.482		S1	S3	S4	47.482
S2	S1	S3	47.482		S2	S4	S3	47.482

<r²>	171.238
(<r²>)^1/2	13.086

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	105.914		S1	S3	S4	74.086
S2	S1	S3	105.914		S2	S4	S3	74.086

Number	Element	Mulliken
1	S	0.098
2	S	0.098
3	S	-0.098
4	S	-0.098

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

using model chemistry: M06-2X/3-21G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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