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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	-1192.885886
Energy at 298.15K	-1192.886305
HF Energy	-1192.470892
Nuclear repulsion energy	180.728912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	700	661	80.29
2	A₁	600	566	0.65
3	A₁	265	250	2.57

Atom	y (Å)	z (Å)
S1	0.000	0.675
S2	1.653	-0.337
S3	-1.653	-0.337

	S1	S2	S3
S1		1.9386	1.9386
S2	1.9386		3.3069
S3	1.9386	3.3069

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

using model chemistry: CCSD/6-31G*

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	-1192.878531
Energy at 298.15K	-1192.879020
HF Energy	-1192.483613
Nuclear repulsion energy	193.926089

	S1	S2	S3
S1		2.0957	2.0957
S2	2.0957		2.0957
S3	2.0957	2.0957

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

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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