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	hartrees
Energy at 0K	-441.154275
Energy at 298.15K	-441.154608
Nuclear repulsion energy	44.870072

	hartrees
Energy at 0K	-441.104779
Energy at 298.15K	-441.105115
Nuclear repulsion energy	44.981834

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.596
F2	0.000	0.000	-0.993

	P1	F2
P1		1.5882
F2	1.5882

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.115
2	F	-0.115

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

using model chemistry: B1B95/6-31G(2df,p)

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>	25.212
(<r²>)^1/2	5.021

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)