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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	-1193.211994
Energy at 298.15K	-1193.212462
HF Energy	-1192.614624
Nuclear repulsion energy	183.477638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	733	699	127.45
2	A₁	627	598	1.56
3	A₁	271	258	0.91

Atom	y (Å)	z (Å)
S1	0.000	0.661
S2	1.631	-0.331
S3	-1.631	-0.331

	S1	S2	S3
S1		1.9088	1.9088
S2	1.9088		3.2616
S3	1.9088	3.2616

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

using model chemistry: CCSD/aug-cc-pVQZ

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	-1193.211053
Energy at 298.15K	-1193.211588
HF Energy	-1192.625126
Nuclear repulsion energy	195.754692

	S1	S2	S3
S1		2.0761	2.0761
S2	2.0761		2.0761
S3	2.0761	2.0761

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

using model chemistry: CCSD/aug-cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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