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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	-1193.010609
Energy at 298.15K	-1193.010956
HF Energy	-1192.540701
Nuclear repulsion energy	178.117960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	B₂	627	604
2	A₁	553	533
3	A₁	251	242

Atom	y (Å)	z (Å)
S1	0.000	0.691
S2	1.673	-0.346
S3	-1.673	-0.346

	S1	S2	S3
S1		1.9684	1.9684
S2	1.9684		3.3467
S3	1.9684	3.3467

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

using model chemistry: CCSD(T)/TZVP

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	-1193.000982
Energy at 298.15K	-1193.001426
HF Energy	-1192.559885
Nuclear repulsion energy	191.296870

	S1	S2	S3
S1		2.1243	2.1243
S2	2.1243		2.1243
S3	2.1243	2.1243

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

using model chemistry: CCSD(T)/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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