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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	-1193.380803
Energy at 298.15K	-1193.381277
HF Energy	-1192.614159
Nuclear repulsion energy	183.779000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	739	739	127.99
2	A₁	632	632	1.96
3	A₁	272	272	1.10

Atom	y (Å)	z (Å)
S1	0.000	0.660
S2	1.628	-0.330
S3	-1.628	-0.330

	S1	S2	S3
S1		1.9056	1.9056
S2	1.9056		3.2564
S3	1.9056	3.2564

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

using model chemistry: CCSD=FULL/cc-pVQZ

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	-1193.380170
Energy at 298.15K	-1193.380714
HF Energy	-1192.624671
Nuclear repulsion energy	196.181401

	S1	S2	S3
S1		2.0716	2.0716
S2	2.0716		2.0716
S3	2.0716	2.0716

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

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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