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

	hartrees
Energy at 0K	-2474.535292
Energy at 298.15K
HF Energy	-2474.535292
Nuclear repulsion energy	86.472127

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	0.317
O2	0.000	0.000	-1.347

	Se1	O2
Se1		1.6645
O2	1.6645

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Se	0.379
2	O	-0.379

All results from a given calculation for SeO (Selenium monoxide)

using model chemistry: B3LYP/6-31G*

States and conformations

State 1 (³Σ)

State 2 (¹?)

	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	-2474.491301
Energy at 298.15K	-2474.488826
Nuclear repulsion energy	86.461087

<r²>	32.310
(<r²>)^1/2	5.684

	Se1	O2
Se1		1.6648
O2	1.6648

<r²>	32.363
(<r²>)^1/2	5.689

All results from a given calculation for SeO (Selenium monoxide)

using model chemistry: B3LYP/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1?)

State 1 (³Σ)

State 2 (¹?)