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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	-1192.986066
Energy at 298.15K	-1192.986462
HF Energy	-1192.542693
Nuclear repulsion energy	179.670164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	586	560	0.71
2	A₁	260	249	2.10
3	B₂	658	628	124.27

Atom	y (Å)	z (Å)
S1	0.000	0.682
S2	1.661	-0.341
S3	-1.661	-0.341

	S1	S2	S3
S1		1.9508	1.9508
S2	1.9508		3.3218
S3	1.9508	3.3218

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

using model chemistry: QCISD/TZVP

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	-1192.983399
Energy at 298.15K	-1192.983880
HF Energy	-1192.560641
Nuclear repulsion energy	192.266891

	S1	S2	S3
S1		2.1138	2.1138
S2	2.1138		2.1138
S3	2.1138	2.1138

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

using model chemistry: QCISD/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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