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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2D	¹A₁
1	2	no	C2V	¹A₁
1	3	no	D2H	¹A_G

	hartrees
Energy at 0K	-1592.439358
Energy at 298.15K
HF Energy	-1592.439358
Nuclear repulsion energy	323.407728

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	463	463	0.00	62.04	0.07	0.13
2	A₁	152	152	0.00	7.75	0.75	0.85
3	B₁	392	392	0.00	37.36	0.75	0.86
4	B₂	283	283	0.38	14.18	0.75	0.86
5	E	380	380	0.02	10.81	0.75	0.86
5	E	380	380	0.02	10.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.551	0.340
S2	0.000	-1.551	0.340
S3	-1.551	0.000	-0.340
S4	1.551	0.000	-0.340

	S1	S2	S3	S4
S1		3.1012	2.2957	2.2957
S2	3.1012		2.2957	2.2957
S3	2.2957	2.2957		3.1012
S4	2.2957	2.2957	3.1012

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

using model chemistry: M06-2X/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	-1592.434015
Energy at 298.15K
HF Energy	-1592.434015
Nuclear repulsion energy	312.504859

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	575	575	0.07	40.24	0.20	0.34
2	A₁	346	346	3.69	41.30	0.24	0.39
3	A₁	118	118	1.74	16.85	0.47	0.64
4	A₂	177	177	0.00	0.28	0.75	0.86
5	B₂	562	562	109.30	2.70	0.75	0.86
6	B₂	275	275	0.01	20.00	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.144	1.001
S2	-1.144	1.001
S3	1.613	-1.001
S4	-1.613	-1.001

	S1	S2	S3	S4
S1		2.2873	2.0564	3.4069
S2	2.2873		3.4069	2.0564
S3	2.0564	3.4069		3.2256
S4	3.4069	2.0564	3.2256

	hartrees
Energy at 0K	-1592.430571
Energy at 298.15K
HF Energy	-1592.430571
Nuclear repulsion energy	316.055765

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	640	640	0.00	42.47	0.29	0.44
2	A_g	299	299	0.00	54.41	0.29	0.45
3	A_u	210	210	0.00	0.00	0.00	0.00
4	B_1u	598	598	132.82	0.00	0.00	0.00
5	B_2u	152i	152i	15.59	0.00	0.00	0.00
6	B_3g	278	278	0.00	22.95	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.015	1.332
S2	1.015	-1.332
S3	-1.015	1.332
S4	-1.015	-1.332

	S1	S2	S3	S4
S1		2.6642	2.0300	3.3494
S2	2.6642		3.3494	2.0300
S3	2.0300	3.3494		2.6642
S4	3.3494	2.0300	2.6642

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.512		S1	S3	S4	47.512
S2	S1	S3	47.512		S2	S4	S3	47.512

<r²>	194.712
(<r²>)^1/2	13.954

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	103.187		S1	S3	S4	76.813
S2	S1	S3	103.187		S2	S4	S3	76.813

Number	Element	Mulliken
1	S	0.048
2	S	0.048
3	S	-0.048
4	S	-0.048

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

using model chemistry: M06-2X/6-31G

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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