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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	D3H	¹A₁^'

	hartrees
Energy at 0K	-1193.051305
Energy at 298.15K	-1193.051825
HF Energy	-1192.588829
Nuclear repulsion energy	185.254158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	785	725	159.43
2	A₁	660	609	2.64
3	A₁	283	261	1.02

Atom	y (Å)	z (Å)
S1	0.000	0.650
S2	1.619	-0.325
S3	-1.619	-0.325

	S1	S2	S3
S1		1.8893	1.8893
S2	1.8893		3.2373
S3	1.8893	3.2373

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

using model chemistry: CID/6-311+G(3df,2p)

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	-1193.052153
Energy at 298.15K	-1193.052731
HF Energy	-1192.596448
Nuclear repulsion energy	197.103236

	S1	S2	S3
S1		2.0619	2.0619
S2	2.0619		2.0619
S3	2.0619	2.0619

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

using model chemistry: CID/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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