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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	-1188.496106
Energy at 298.15K	-1188.496261
HF Energy	-1188.496106
Nuclear repulsion energy	168.408191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	529	507	46.32
2	A₁	482	462	0.04
3	A₁	199	191	1.76

Atom	y (Å)	z (Å)
S1	0.000	0.769
S2	1.744	-0.384
S3	-1.744	-0.384

	S1	S2	S3
S1		2.0910	2.0910
S2	2.0910		3.4885
S3	2.0910	3.4885

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

using model chemistry: M06-2X/3-21G

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	-1188.509255
Energy at 298.15K	-1188.509561
HF Energy	-1188.509255
Nuclear repulsion energy	175.920937

Number	Element	Mulliken
1	S	0.087
2	S	-0.043
3	S	-0.043

	x	y	z	Total
	0.000	0.000	0.699	0.699
CHELPG
AIM
ESP

<r²>	137.051
(<r²>)^1/2	11.707

	S1	S2	S3
S1		2.3102	2.3102
S2	2.3102		2.3102
S3	2.3102	2.3102

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

using model chemistry: M06-2X/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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