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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	-29.760171
Energy at 298.15K	-29.760683
HF Energy	-29.760171
Nuclear repulsion energy	25.744617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	671	603	3.69
2	A₁	287	258	4.79
3	B₂	764	686	296.22

Atom	y (Å)	z (Å)
S1	0.000	0.666
S2	1.632	-0.333
S3	-1.632	-0.333

	S1	S2	S3
S1		1.9137	1.9137
S2	1.9137		3.2648
S3	1.9137	3.2648

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

using model chemistry: HF/CEP-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	-29.776852
Energy at 298.15K	-29.777466
HF Energy	-29.776852
Nuclear repulsion energy	27.490815

Number	Element	Mulliken
1	S	0.299
2	S	-0.150
3	S	-0.150

	x	y	z	Total
	0.000	0.000	0.956	0.956
CHELPG
AIM
ESP

<r²>	59.313
(<r²>)^1/2	7.701

	S1	S2	S3
S1		2.0789	2.0789
S2	2.0789		2.0789
S3	2.0789	2.0789

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

using model chemistry: HF/CEP-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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