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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	-1193.597345
Energy at 298.15K	-1193.597797
HF Energy	-1192.583933
Nuclear repulsion energy	182.615398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	599	599	1.33
2	A₁	266	266	0.92
3	B₂	757	757	13.07

Atom	y (Å)	z (Å)
S1	0.000	0.661
S2	1.640	-0.331
S3	-1.640	-0.331

	S1	S2	S3
S1		1.9171	1.9171
S2	1.9171		3.2809
S3	1.9171	3.2809

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

using model chemistry: MP2=FULL/Def2TZVPP

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	-1193.586682
Energy at 298.15K	-1193.587203
HF Energy	-1192.594651
Nuclear repulsion energy	196.239633

	S1	S2	S3
S1		2.0710	2.0710
S2	2.0710		2.0710
S3	2.0710	2.0710

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

using model chemistry: MP2=FULL/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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