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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	-1194.659047
Energy at 298.15K	-1194.659473
HF Energy	-1194.659047
Nuclear repulsion energy	182.329049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	699	699	127.16
2	A₁	603	603	1.74
3	A₁	261	261	0.51

Atom	y (Å)	z (Å)
S1	0.000	0.652
S2	1.649	-0.326
S3	-1.649	-0.326

	S1	S2	S3
S1		1.9180	1.9180
S2	1.9180		3.2989
S3	1.9180	3.2989

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-1194.648420
Energy at 298.15K	-1194.648942
HF Energy	-1194.648420
Nuclear repulsion energy	195.619578

Number	Element	Mulliken
1	S	0.226
2	S	-0.113
3	S	-0.113

	x	y	z	Total
	0.000	0.000	0.434	0.434
CHELPG
AIM
ESP

<r²>	121.257
(<r²>)^1/2	11.012

	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: TPSSh/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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