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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	-1194.532111
Energy at 298.15K	-1194.532445
HF Energy	-1194.532111
Nuclear repulsion energy	178.024741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	628	624	103.41
2	A₁	551	548	1.54
3	A₁	244	243	0.86

Atom	y (Å)	z (Å)
S1	0.000	0.668
S2	1.689	-0.334
S3	-1.689	-0.334

	S1	S2	S3
S1		1.9643	1.9643
S2	1.9643		3.3788
S3	1.9643	3.3788

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

using model chemistry: BLYP/6-31G(2df,p)

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	-1194.511731
Energy at 298.15K	-1194.512142
HF Energy	-1194.511731
Nuclear repulsion energy	190.966863

Number	Element	Mulliken
1	S	0.219
2	S	-0.109
3	S	-0.109

	x	y	z	Total
	0.000	0.000	0.579	0.579
CHELPG
AIM
ESP

<r²>	125.937
(<r²>)^1/2	11.222

	S1	S2	S3
S1		2.1282	2.1282
S2	2.1282		2.1282
S3	2.1282	2.1282

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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