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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	-26.064689
Energy at 298.15K
HF Energy	-26.064689
Nuclear repulsion energy	12.591245

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.504
O2	0.000	0.000	-1.009

	S1	O2
S1		1.5130
O2	1.5130

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.240
2	O	-0.240

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

using model chemistry: wB97X-D/CEP-31G*

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	-26.018906
Energy at 298.15K
HF Energy	-26.018906
Nuclear repulsion energy	12.602819

<r²>	18.183
(<r²>)^1/2	4.264

	S1	O2
S1		1.5116
O2	1.5116

<r²>	18.247
(<r²>)^1/2	4.272

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)