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

	hartrees
Energy at 0K	-438.940485
Energy at 298.15K	-438.940809
Nuclear repulsion energy	43.745505

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.612
F2	0.000	0.000	-1.021

	P1	F2
P1		1.6331
F2	1.6331

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.241
2	F	-0.241

All results from a given calculation for PF (phosphorus monofluoride)

using model chemistry: BLYP/3-21G*

States and conformations

State 1 (³Σ)

State 2 (¹Δ)

	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	-438.894540
Energy at 298.15K	-438.894863
Nuclear repulsion energy	43.692967

<r²>	25.928
(<r²>)^1/2	5.092

	P1	F2
P1		1.6350
F2	1.6350

<r²>	26.048
(<r²>)^1/2	5.104

All results from a given calculation for PF (phosphorus monofluoride)

using model chemistry: BLYP/3-21G*

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)