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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	-1194.655509
Energy at 298.15K	-1194.655972
HF Energy	-1194.655509
Nuclear repulsion energy	183.676338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	726	726	138.94
2	A₁	627	627	2.98
3	A₁	271	271	1.07

Atom	y (Å)	z (Å)
S1	0.000	0.654
S2	1.634	-0.327
S3	-1.634	-0.327

	S1	S2	S3
S1		1.9052	1.9052
S2	1.9052		3.2672
S3	1.9052	3.2672

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

using model chemistry: mPW1PW91/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	-1194.648480
Energy at 298.15K	-1194.649030
HF Energy	-1194.648480
Nuclear repulsion energy	196.726751

Number	Element	Mulliken
1	S	0.248
2	S	-0.124
3	S	-0.124

	x	y	z	Total
	0.000	0.000	0.507	0.507
CHELPG
AIM
ESP

<r²>	119.429
(<r²>)^1/2	10.928

	S1	S2	S3
S1		2.0659	2.0659
S2	2.0659		2.0659
S3	2.0659	2.0659

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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