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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	-1193.099625
Energy at 298.15K	-1193.100088
HF Energy	-1192.511647
Nuclear repulsion energy	182.855808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	737	694	112.56
2	A₁	626	590	1.66
3	A₁	269	253	1.44

Atom	y (Å)	z (Å)
S1	0.000	0.663
S2	1.637	-0.331
S3	-1.637	-0.331

	S1	S2	S3
S1		1.9152	1.9152
S2	1.9152		3.2734
S3	1.9152	3.2734

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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	-1193.098607
Energy at 298.15K	-1193.099148
HF Energy	-1192.523187
Nuclear repulsion energy	195.409217

	S1	S2	S3
S1		2.0798	2.0798
S2	2.0798		2.0798
S3	2.0798	2.0798

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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