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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	-1192.891625
Energy at 298.15K	-1192.892046
HF Energy	-1192.472885
Nuclear repulsion energy	180.738188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	696	650	94.16
2	A₁	596	557	0.47
3	A₁	264	247	2.09

Atom	y (Å)	z (Å)
S1	0.000	0.674
S2	1.654	-0.337
S3	-1.654	-0.337

	S1	S2	S3
S1		1.9384	1.9384
S2	1.9384		3.3071
S3	1.9384	3.3071

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

using model chemistry: CCSD/6-31+G**

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	-1192.884170
Energy at 298.15K	-1192.884652
HF Energy	-1192.486000
Nuclear repulsion energy	193.670907

	S1	S2	S3
S1		2.0984	2.0984
S2	2.0984		2.0984
S3	2.0984	2.0984

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

using model chemistry: CCSD/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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