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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	-1194.621215
Energy at 298.15K	-1194.621646
HF Energy	-1194.621215
Nuclear repulsion energy	180.708650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	697	668	127.19
2	A₁	611	585	1.23
3	A₁	259	248	0.77

Atom	y (Å)	z (Å)
S1	0.000	0.673
S2	1.655	-0.337
S3	-1.655	-0.337

	S1	S2	S3
S1		1.9384	1.9384
S2	1.9384		3.3092
S3	1.9384	3.3092

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-1194.613651
Energy at 298.15K	-1194.614175
HF Energy	-1194.613651
Nuclear repulsion energy	193.508666

Number	Element	Mulliken
1	S	0.180
2	S	-0.090
3	S	-0.090

	x	y	z	Total
	0.000	0.000	0.535	0.535
CHELPG
AIM
ESP

<r²>	122.612
(<r²>)^1/2	11.073

	S1	S2	S3
S1		2.1002	2.1002
S2	2.1002		2.1002
S3	2.1002	2.1002

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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