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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	-472.366708
Energy at 298.15K	-472.366720
HF Energy	-472.366708
Nuclear repulsion energy	46.373476

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.487
O2	0.000	0.000	-0.974

	S1	O2
S1		1.4606
O2	1.4606

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.423
2	O	-0.423

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

using model chemistry: ROHF/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	-472.300990
Energy at 298.15K
HF Energy	-472.300990
Nuclear repulsion energy	46.458387

<r²>	22.592
(<r²>)^1/2	4.753

	S1	O2
S1		1.4580
O2	1.4580

<r²>	22.652
(<r²>)^1/2	4.759

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

using model chemistry: ROHF/6-311G**

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)