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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	-1188.085482
Energy at 298.15K	-1188.085549
HF Energy	-1188.085482
Nuclear repulsion energy	163.729546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	474	470	44.27
2	A₁	445	441	0.41
3	A₁	188	187	1.18

Atom	y (Å)	z (Å)
S1	0.000	0.761
S2	1.814	-0.380
S3	-1.814	-0.380

	S1	S2	S3
S1		2.1436	2.1436
S2	2.1436		3.6287
S3	2.1436	3.6287

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

using model chemistry: PBEPBE/3-21G

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	-1188.073971
Energy at 298.15K	-1188.074196
HF Energy	-1188.073971
Nuclear repulsion energy	173.196495

Number	Element	Mulliken
1	S	0.081
2	S	-0.040
3	S	-0.040

	x	y	z	Total
	0.000	0.000	0.616	0.616
CHELPG
AIM
ESP

<r²>	144.499
(<r²>)^1/2	12.021

	S1	S2	S3
S1		2.3465	2.3465
S2	2.3465		2.3465
S3	2.3465	2.3465

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

using model chemistry: PBEPBE/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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