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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	-1592.619476
Energy at 298.15K
HF Energy	-1592.619476
Nuclear repulsion energy	348.612535

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	532	504	0.00	53.93	0.07	0.14
2	A₁	195	185	0.00	2.66	0.74	0.85
3	B₁	478	453	0.00	35.49	0.75	0.86
4	B₂	320	304	0.47	10.66	0.75	0.86
5	E	457	433	0.00	7.33	0.75	0.86
5	E	457	433	0.00	7.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.442	0.304
S2	0.000	-1.442	0.304
S3	-1.442	0.000	-0.304
S4	1.442	0.000	-0.304

	S1	S2	S3	S4
S1		2.8836	2.1279	2.1279
S2	2.8836		2.1279	2.1279
S3	2.1279	2.1279		2.8836
S4	2.1279	2.1279	2.8836

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

using model chemistry: wB97X-D/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	-1592.634942
Energy at 298.15K
HF Energy	-1592.634942
Nuclear repulsion energy	331.745001

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	682	646	3.25	32.03	0.21	0.35
2	A₁	423	401	7.50	45.16	0.23	0.37
3	A₁	130	123	0.78	15.42	0.46	0.63
4	A₂	217	206	0.00	0.32	0.75	0.86
5	B₂	654	621	162.97	3.20	0.75	0.86
6	B₂	345	327	0.32	15.33	0.75	0.86

Atom	y (Å)	z (Å)
S1	1.052	0.919
S2	-1.052	0.919
S3	1.603	-0.919
S4	-1.603	-0.919

	S1	S2	S3	S4
S1		2.1031	1.9191	3.2291
S2	2.1031		3.2291	1.9191
S3	1.9191	3.2291		3.2065
S4	3.2291	1.9191	3.2065

	hartrees
Energy at 0K	-1592.627368
Energy at 298.15K
HF Energy	-1592.627368
Nuclear repulsion energy	335.287021

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	752	713	0.00	40.56	0.29	0.45
2	A_g	300	285	0.00	44.21	0.29	0.45
3	A_u	256	242	0.00	0.00	0.00	0.00
4	B_1u	694	658	180.35	0.00	0.00	0.00
5	B_2u	166i	158i	26.28	0.00	0.00	0.00
6	B_3g	351	333	0.00	18.52	0.75	0.86

Atom	y (Å)	z (Å)
S1	0.948	1.268
S2	0.948	-1.268
S3	-0.948	1.268
S4	-0.948	-1.268

	S1	S2	S3	S4
S1		2.5361	1.8961	3.1666
S2	2.5361		3.1666	1.8961
S3	1.8961	3.1666		2.5361
S4	3.1666	1.8961	2.5361

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.345		S1	S3	S4	47.345
S2	S1	S3	47.345		S2	S4	S3	47.345

<r²>	171.114
(<r²>)^1/2	13.081

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	106.706		S1	S3	S4	73.294
S2	S1	S3	106.706		S2	S4	S3	73.294

Number	Element	Mulliken
1	S	0.118
2	S	0.118
3	S	-0.118
4	S	-0.118

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

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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