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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	-1194.759688
Energy at 298.15K	-1194.760137
HF Energy	-1194.759688
Nuclear repulsion energy	182.772035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	712	682	128.27
2	A₁	619	592	2.26
3	A₁	265	254	1.10

Atom	y (Å)	z (Å)
S1	0.000	0.660
S2	1.639	-0.330
S3	-1.639	-0.330

	S1	S2	S3
S1		1.9154	1.9154
S2	1.9154		3.2789
S3	1.9154	3.2789

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

using model chemistry: B1B95/cc-pVTZ

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	-1194.755111
Energy at 298.15K	-1194.755672
HF Energy	-1194.755111
Nuclear repulsion energy	196.384841

Number	Element	Mulliken
1	S	0.246
2	S	-0.123
3	S	-0.123

	x	y	z	Total
	0.000	0.000	0.555	0.555
CHELPG
AIM
ESP

<r²>	120.265
(<r²>)^1/2	10.967

	S1	S2	S3
S1		2.0694	2.0694
S2	2.0694		2.0694
S3	2.0694	2.0694

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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