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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	-29.542304
Energy at 298.15K	-29.542503
HF Energy	-29.542304
Nuclear repulsion energy	23.856732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	513	462	0.13
2	A₁	217	196	2.74
3	B₂	526	473	206.01

Atom	y (Å)	z (Å)
S1	0.000	0.745
S2	1.744	-0.373
S3	-1.744	-0.373

	S1	S2	S3
S1		2.0714	2.0714
S2	2.0714		3.4874
S3	2.0714	3.4874

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

using model chemistry: HF/LANL2DZ

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	-29.561277
Energy at 298.15K	-29.561525
HF Energy	-29.561277
Nuclear repulsion energy	24.865127

Number	Element	Mulliken
1	S	0.140
2	S	-0.070
3	S	-0.070

	x	y	z	Total
	0.000	0.000	0.639	0.639
CHELPG
AIM
ESP

<r²>	66.024
(<r²>)^1/2	8.126

	S1	S2	S3
S1		2.2984	2.2984
S2	2.2984		2.2984
S3	2.2984	2.2984

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

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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