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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	-1187.396979
Energy at 298.15K	-1187.397450
HF Energy	-1186.943293
Nuclear repulsion energy	182.577523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	762	762	18.52
2	A₁	613	613	0.59
3	A₁	276	276	2.65

Atom	y (Å)	z (Å)
S1	0.000	0.673
S2	1.633	-0.336
S3	-1.633	-0.336

	S1	S2	S3
S1		1.9200	1.9200
S2	1.9200		3.2669
S3	1.9200	3.2669

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

using model chemistry: MP3=FULL/3-21G*

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	-1187.385058
Energy at 298.15K	-1187.385520
HF Energy	-1186.950317
Nuclear repulsion energy	194.707072

	S1	S2	S3
S1		2.0873	2.0873
S2	2.0873		2.0873
S3	2.0873	2.0873

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

using model chemistry: MP3=FULL/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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