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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	-473.399366
Energy at 298.15K
HF Energy	-473.399366
Nuclear repulsion energy	44.784121

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.504
O2	0.000	0.000	-1.008

	S1	O2
S1		1.5125
O2	1.5125

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.349
2	O	-0.349

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

using model chemistry: B3LYP/6-311G*

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	-473.353133
Energy at 298.15K
HF Energy	-473.353133
Nuclear repulsion energy	44.808362

<r²>	23.390
(<r²>)^1/2	4.836

	S1	O2
S1		1.5117
O2	1.5117

<r²>	23.463
(<r²>)^1/2	4.844

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

using model chemistry: B3LYP/6-311G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)