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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	-1194.545892
Energy at 298.15K	-1194.546320
HF Energy	-1194.545892
Nuclear repulsion energy	181.255270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	701	665	119.69
2	A₁	607	576	2.27
3	A₁	268	254	2.76

Atom	y (Å)	z (Å)
S1	0.000	0.660
S2	1.657	-0.330
S3	-1.657	-0.330

	S1	S2	S3
S1		1.9302	1.9302
S2	1.9302		3.3131
S3	1.9302	3.3131

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

using model chemistry: mPW1PW91/6-31G*

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	-1194.536512
Energy at 298.15K	-1194.537039
HF Energy	-1194.536512
Nuclear repulsion energy	194.909053

Number	Element	Mulliken
1	S	0.202
2	S	-0.101
3	S	-0.101

	x	y	z	Total
	0.000	0.000	0.711	0.711
CHELPG
AIM
ESP

<r²>	122.671
(<r²>)^1/2	11.076

	S1	S2	S3
S1		2.0851	2.0851
S2	2.0851		2.0851
S3	2.0851	2.0851

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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