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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	-1194.201278
Energy at 298.15K	-1194.201705
HF Energy	-1194.201278
Nuclear repulsion energy	180.834520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	689	662	130.43
2	A₁	605	580	2.35
3	A₁	264	253	2.21

Atom	y (Å)	z (Å)
S1	0.000	0.667
S2	1.657	-0.333
S3	-1.657	-0.333

	S1	S2	S3
S1		1.9358	1.9358
S2	1.9358		3.3145
S3	1.9358	3.3145

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

using model chemistry: HSEh1PBE/TZVP

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	-1194.194803
Energy at 298.15K	-1194.195330
HF Energy	-1194.194803
Nuclear repulsion energy	194.077798

Number	Element	Mulliken
1	S	0.237
2	S	-0.119
3	S	-0.119

	x	y	z	Total
	0.000	0.000	0.703	0.703
CHELPG
AIM
ESP

<r²>	122.875
(<r²>)^1/2	11.085

	S1	S2	S3
S1		2.0940	2.0940
S2	2.0940		2.0940
S3	2.0940	2.0940

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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