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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	D3H	¹A₁^'

	hartrees
Energy at 0K	-1194.542673
Energy at 298.15K	-1194.543053
HF Energy	-1194.542673
Nuclear repulsion energy	179.248576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	662	636	106.03
2	A₁	578	555	1.92
3	A₁	259	249	2.38

Atom	y (Å)	z (Å)
S1	0.000	0.668
S2	1.675	-0.334
S3	-1.675	-0.334

	S1	S2	S3
S1		1.9518	1.9518
S2	1.9518		3.3505
S3	1.9518	3.3505

All results from a given calculation for S₃ (Sulfur trimer)

using model chemistry: B3LYP/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

	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	-1194.527861
Energy at 298.15K	-1194.528314
HF Energy	-1194.527861
Nuclear repulsion energy	192.229607

Number	Element	Mulliken
1	S	0.197
2	S	-0.099
3	S	-0.099

	x	y	z	Total
	0.000	0.000	0.720	0.720
CHELPG
AIM
ESP

<r²>	124.939
(<r²>)^1/2	11.178

	S1	S2	S3
S1		2.1142	2.1142
S2	2.1142		2.1142
S3	2.1142	2.1142

All results from a given calculation for S3 (Sulfur trimer)

using model chemistry: B3LYP/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

All results from a given calculation for S₃ (Sulfur trimer)