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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	D3H	¹A₁^'

	hartrees
Energy at 0K	-1192.472717
Energy at 298.15K	-1192.473240
HF Energy	-1192.472717
Nuclear repulsion energy	184.412278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	670	602	3.05
2	A₁	294	265	4.74
3	B₂	769	691	279.69

Atom	y (Å)	z (Å)
S1	0.000	0.658
S2	1.622	-0.329
S3	-1.622	-0.329

	S1	S2	S3
S1		1.8991	1.8991
S2	1.8991		3.2450
S3	1.8991	3.2450

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

using model chemistry: HF/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	-1192.484644
Energy at 298.15K	-1192.485250
HF Energy	-1192.484644
Nuclear repulsion energy	197.021352

Number	Element	Mulliken
1	S	0.318
2	S	-0.159
3	S	-0.159

	x	y	z	Total
	0.000	0.000	1.028	1.028
CHELPG
AIM
ESP

	x	y	z
x	3.285	0.000	0.000
y	0.000	16.623	-0.008
z	0.000	-0.008	4.804

<r²>	119.674
(<r²>)^1/2	10.940

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

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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