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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	-1194.173194
Energy at 298.15K	-1194.173553
HF Energy	-1194.010365
Nuclear repulsion energy	178.120412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	645	620	78.52
2	A₁	562	540	0.59
3	A₁	247	238	0.63

Atom	y (Å)	z (Å)
S1	0.000	0.682
S2	1.679	-0.341
S3	-1.679	-0.341

	S1	S2	S3
S1		1.9664	1.9664
S2	1.9664		3.3585
S3	1.9664	3.3585

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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	-1194.157872
Energy at 298.15K	-1194.158322
HF Energy	-1194.008946
Nuclear repulsion energy	191.191320

	S1	S2	S3
S1		2.1257	2.1257
S2	2.1257		2.1257
S3	2.1257	2.1257

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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