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

	hartrees
Energy at 0K	-1181.405913
Energy at 298.15K	-1181.406192
HF Energy	-1181.405913
Nuclear repulsion energy	174.279871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	655	655	12.21
2	A₁	608	608	0.05
3	A₁	245	245	3.02

Atom	y (Å)	z (Å)
S1	0.000	0.741
S2	1.687	-0.371
S3	-1.687	-0.371

	S1	S2	S3
S1		2.0201	2.0201
S2	2.0201		3.3735
S3	2.0201	3.3735

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

using model chemistry: B97D3/STO-3G

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	-1181.419611
Energy at 298.15K	-1181.420100
HF Energy	-1181.419611
Nuclear repulsion energy	188.416667

Number	Element	Mulliken
1	S	0.136
2	S	-0.068
3	S	-0.068

	x	y	z	Total
	0.000	0.000	0.599	0.599
CHELPG
AIM
ESP

<r²>	124.980
(<r²>)^1/2	11.179

	S1	S2	S3
S1		2.1570	2.1570
S2	2.1570		2.1570
S3	2.1570	2.1570

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

using model chemistry: B97D3/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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