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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-473.135351
Energy at 298.15K
HF Energy	-473.135351
Nuclear repulsion energy	43.887637

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.514
O2	0.000	0.000	-1.029

	S1	O2
S1		1.5434
O2	1.5434

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.458
2	O	-0.458

All results from a given calculation for SO (Sulfur monoxide)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

State 1 (³Σ)

State 2 (¹Σ)

	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	-473.090190
Energy at 298.15K
HF Energy	-473.090190
Nuclear repulsion energy	43.828722

<r²>	23.984
(<r²>)^1/2	4.897

	S1	O2
S1		1.5454
O2	1.5454

<r²>	24.135
(<r²>)^1/2	4.913

All results from a given calculation for SO (Sulfur monoxide)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)