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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	-1194.639297
Energy at 298.15K	-1194.639725
HF Energy	-1194.639297
Nuclear repulsion energy	181.466208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	697	666	118.08
2	A₁	604	577	2.27
3	A₁	267	255	2.67

Atom	y (Å)	z (Å)
S1	0.000	0.659
S2	1.655	-0.330
S3	-1.655	-0.330

	S1	S2	S3
S1		1.9278	1.9278
S2	1.9278		3.3101
S3	1.9278	3.3101

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

using model chemistry: B1B95/6-31G**

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	-1194.629346
Energy at 298.15K	-1194.629891
HF Energy	-1194.629346
Nuclear repulsion energy	195.622986

Number	Element	Mulliken
1	S	0.196
2	S	-0.098
3	S	-0.098

	x	y	z	Total
	0.000	0.000	0.700	0.700
CHELPG
AIM
ESP

<r²>	122.359
(<r²>)^1/2	11.062

	S1	S2	S3
S1		2.0775	2.0775
S2	2.0775		2.0775
S3	2.0775	2.0775

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

using model chemistry: B1B95/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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