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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	-2476.279750
Energy at 298.15K
HF Energy	-2476.279750
Nuclear repulsion energy	85.419634

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	0.321
O2	0.000	0.000	-1.364

	Se1	O2
Se1		1.6850
O2	1.6850

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Se	0.567
2	O	-0.567

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-2476.237632
Energy at 298.15K	-2476.235145
Nuclear repulsion energy	85.339147

<r²>	33.150
(<r²>)^1/2	5.758

	Se1	O2
Se1		1.6866
O2	1.6866

<r²>	33.308
(<r²>)^1/2	5.771

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1?)

State 1 (³Σ)

State 2 (¹?)