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

	hartrees
Energy at 0K	-365.962116
Energy at 298.15K	-365.961254
HF Energy	-365.962116
Nuclear repulsion energy	22.393266

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.329
P2	0.000	0.000	0.443

	B1	P2
B1		1.7723
P2	1.7723

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.042
2	P	0.042

All results from a given calculation for BP (Boron monophosphide)

using model chemistry: M06-2X/6-31G

States and conformations

State 1 (³Π)

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	-365.935340
Energy at 298.15K	-365.934497
HF Energy	-365.935340
Nuclear repulsion energy	23.515310

<r²>	23.868
(<r²>)^1/2	4.886

	B1	P2
B1		1.6878
P2	1.6878

<r²>	22.008
(<r²>)^1/2	4.691

All results from a given calculation for BP (Boron monophosphide)

using model chemistry: M06-2X/6-31G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)