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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	-1192.608462
Energy at 298.15K	-1192.609016
HF Energy	-1192.608462
Nuclear repulsion energy	186.264390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	686	625	4.99
2	A₁	298	271	2.22
3	B₂	790	719	289.70

Atom	y (Å)	z (Å)
S1	0.000	0.646
S2	1.610	-0.323
S3	-1.610	-0.323

	S1	S2	S3
S1		1.8791	1.8791
S2	1.8791		3.2196
S3	1.8791	3.2196

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

using model chemistry: HF/cc-pV(T+d)Z

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	-1192.617779
Energy at 298.15K	-1192.618391
HF Energy	-1192.617779
Nuclear repulsion energy	197.570427

Number	Element	Mulliken
1	S	0.339
2	S	-0.169
3	S	-0.169

	x	y	z	Total
	0.000	0.000	0.703	0.703
CHELPG
AIM
ESP

<r²>	117.267
(<r²>)^1/2	10.829

	S1	S2	S3
S1		2.0570	2.0570
S2	2.0570		2.0570
S3	2.0570	2.0570

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

using model chemistry: HF/cc-pV(T+d)Z

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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