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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	-1193.044424
Energy at 298.15K	-1193.044864
HF Energy	-1192.510856
Nuclear repulsion energy	181.938824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	614	582	1.47
2	A₁	265	251	1.37
3	B₂	710	673	130.27

Atom	y (Å)	z (Å)
S1	0.000	0.666
S2	1.645	-0.333
S3	-1.645	-0.333

	S1	S2	S3
S1		1.9247	1.9247
S2	1.9247		3.2906
S3	1.9247	3.2906

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

using model chemistry: QCISD/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	-1193.042660
Energy at 298.15K	-1193.043186
HF Energy	-1192.522803
Nuclear repulsion energy	194.553263

	S1	S2	S3
S1		2.0889	2.0889
S2	2.0889		2.0889
S3	2.0889	2.0889

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

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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