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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	-1192.964346
Energy at 298.15K	-1192.964733
HF Energy	-1192.533778
Nuclear repulsion energy	180.380544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	575	549	0.73
2	A₁	265	253	2.64
3	B₂	641	612	137.09

Atom	y (Å)	z (Å)
S1	0.000	0.677
S2	1.656	-0.338
S3	-1.656	-0.338

	S1	S2	S3
S1		1.9424	1.9424
S2	1.9424		3.3124
S3	1.9424	3.3124

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

using model chemistry: QCISD/6-311G**

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	-1192.959602
Energy at 298.15K	-1192.960056
HF Energy	-1192.551385
Nuclear repulsion energy	192.649723

	S1	S2	S3
S1		2.1096	2.1096
S2	2.1096		2.1096
S3	2.1096	2.1096

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

using model chemistry: QCISD/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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