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	hartrees
Energy at 0K	-441.141709
Energy at 298.15K	-441.142038
Nuclear repulsion energy	44.149881

	hartrees
Energy at 0K	-441.092455
Energy at 298.15K	-441.092786
Nuclear repulsion energy	44.218628

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.606
F2	0.000	0.000	-1.010

	P1	F2
P1		1.6156
F2	1.6156

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.312
2	F	-0.312

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

using model chemistry: B3LYPultrafine/6-31G*

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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<r²>	25.741
(<r²>)^1/2	5.074

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)