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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	-473.186872
Energy at 298.15K
HF Energy	-473.081395
Nuclear repulsion energy	44.683582

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.505
O2	0.000	0.000	-1.011

	S1	O2
S1		1.5159
O2	1.5159

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.357
2	O	-0.357

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

using model chemistry: B2PLYP/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	-473.142975
Energy at 298.15K
HF Energy	-473.027608
Nuclear repulsion energy	44.465622

<r²>	23.460
(<r²>)^1/2	4.844

	S1	O2
S1		1.5233
O2	1.5233

<r²>	23.669
(<r²>)^1/2	4.865

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

using model chemistry: B2PLYP/6-311G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)