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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	-1193.012676
Energy at 298.15K	-1193.013082
HF Energy	-1192.547814
Nuclear repulsion energy	178.165767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	565	547	0.30
2	A₁	251	243	0.65
3	B₂	731	709	0.00

Atom	y (Å)	z (Å)
S1	0.000	0.688
S2	1.675	-0.344
S3	-1.675	-0.344

	S1	S2	S3
S1		1.9672	1.9672
S2	1.9672		3.3501
S3	1.9672	3.3501

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

using model chemistry: MP2=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	-1192.996076
Energy at 298.15K	-1192.996517
HF Energy	-1192.560056
Nuclear repulsion energy	191.112755

	S1	S2	S3
S1		2.1265	2.1265
S2	2.1265		2.1265
S3	2.1265	2.1265

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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