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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	-1193.114929
Energy at 298.15K	-1193.115380
HF Energy	-1192.586838
Nuclear repulsion energy	182.299320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	596	562	0.89
2	A₁	264	249	0.45
3	B₂	758	715	15.04

Atom	y (Å)	z (Å)
S1	0.000	0.659
S2	1.645	-0.330
S3	-1.645	-0.330

	S1	S2	S3
S1		1.9197	1.9197
S2	1.9197		3.2910
S3	1.9197	3.2910

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

using model chemistry: MP2/6-311+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	-1193.100938
Energy at 298.15K	-1193.101457
HF Energy	-1192.596202
Nuclear repulsion energy	195.995135

	S1	S2	S3
S1		2.0736	2.0736
S2	2.0736		2.0736
S3	2.0736	2.0736

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

using model chemistry: MP2/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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