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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	-1194.249110
Energy at 298.15K	-1194.249461
HF Energy	-1194.000334
Nuclear repulsion energy	178.890503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	625	625	76.87
2	A₁	548	548	1.12
3	A₁	258	258	2.33

Atom	y (Å)	z (Å)
S1	0.000	0.673
S2	1.676	-0.336
S3	-1.676	-0.336

	S1	S2	S3
S1		1.9565	1.9565
S2	1.9565		3.3524
S3	1.9565	3.3524

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

using model chemistry: B2PLYP=FULL/6-311G**

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	-1194.233745
Energy at 298.15K	-1194.234183
HF Energy	-1194.001767
Nuclear repulsion energy	192.113458

	S1	S2	S3
S1		2.1155	2.1155
S2	2.1155		2.1155
S3	2.1155	2.1155

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

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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