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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	-1194.271485
Energy at 298.15K	-1194.271884
HF Energy	-1194.054947
Nuclear repulsion energy	180.605506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	674	645	84.01
2	A₁	581	555	1.32
3	A₁	257	246	0.96

Atom	y (Å)	z (Å)
S1	0.000	0.668
S2	1.659	-0.334
S3	-1.659	-0.334

	S1	S2	S3
S1		1.9384	1.9384
S2	1.9384		3.3178
S3	1.9384	3.3178

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

using model chemistry: B2PLYP=FULL/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	-1194.259954
Energy at 298.15K	-1194.260447
HF Energy	-1194.054908
Nuclear repulsion energy	194.048727

	S1	S2	S3
S1		2.0944	2.0944
S2	2.0944		2.0944
S3	2.0944	2.0944

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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