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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	-1193.080168
Energy at 298.15K	-1193.080625
HF Energy	-1192.510819
Nuclear repulsion energy	181.873196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	603	567	0.95
2	A₁	265	249	1.11
3	B₂	769	723	7.28

Atom	y (Å)	z (Å)
S1	0.000	0.664
S2	1.647	-0.332
S3	-1.647	-0.332

	S1	S2	S3
S1		1.9250	1.9250
S2	1.9250		3.2939
S3	1.9250	3.2939

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	-1193.070264
Energy at 298.15K	-1193.070804
HF Energy	-1192.523348
Nuclear repulsion energy	195.946281

	S1	S2	S3
S1		2.0741	2.0741
S2	2.0741		2.0741
S3	2.0741	2.0741

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

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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