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	hartrees
Energy at 0K	-441.182267
Energy at 298.15K	-441.182592
Nuclear repulsion energy

	hartrees
Energy at 0K	-441.134391
Energy at 298.15K	-441.134718
Nuclear repulsion energy	43.556072

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.615
F2	0.000	0.000	-1.025

	P1	F2
P1		1.6402
F2	1.6402

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.399
2	F	-0.399

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

using model chemistry: B1B95/aug-cc-pVDZ

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>	26.627
(<r²>)^1/2	5.160

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)