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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	-1194.497913
Energy at 298.15K	-1194.498359
HF Energy	-1194.497913
Nuclear repulsion energy	183.067840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	712	712	133.88
2	A₁	616	616	2.80
3	A₁	268	268	1.00

Atom	y (Å)	z (Å)
S1	0.000	0.655
S2	1.639	-0.328
S3	-1.639	-0.328

	S1	S2	S3
S1		1.9114	1.9114
S2	1.9114		3.2785
S3	1.9114	3.2785

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

using model chemistry: B3PW91/Def2TZVPP

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	-1194.488368
Energy at 298.15K	-1194.488900
HF Energy	-1194.488368
Nuclear repulsion energy	196.158968

Number	Element	Mulliken
1	S	0.243
2	S	-0.122
3	S	-0.122

	x	y	z	Total
	0.000	0.000	0.506	0.506
CHELPG
AIM
ESP

<r²>	120.083
(<r²>)^1/2	10.958

	S1	S2	S3
S1		2.0718	2.0718
S2	2.0718		2.0718
S3	2.0718	2.0718

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

using model chemistry: B3PW91/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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