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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	-1193.165147
Energy at 298.15K	-1193.165597
HF Energy	-1192.606894
Nuclear repulsion energy	182.856250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	615	587	1.90
2	A₁	268	256	1.21
3	B₂	712	680	136.70

Atom	y (Å)	z (Å)
S1	0.000	0.661
S2	1.638	-0.330
S3	-1.638	-0.330

	S1	S2	S3
S1		1.9146	1.9146
S2	1.9146		3.2764
S3	1.9146	3.2764

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

using model chemistry: QCISD/cc-pV(T+d)Z

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	-1193.162337
Energy at 298.15K	-1193.162864
HF Energy	-1192.617193
Nuclear repulsion energy	195.226978

	S1	S2	S3
S1		2.0817	2.0817
S2	2.0817		2.0817
S3	2.0817	2.0817

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

using model chemistry: QCISD/cc-pV(T+d)Z

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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