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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	-440.479239
Energy at 298.15K	-440.479557
Nuclear repulsion energy	43.017564

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.623
F2	0.000	0.000	-1.038

	P1	F2
P1		1.6607
F2	1.6607

	hartrees
Energy at 0K	-440.423718
Energy at 298.15K	-440.424043
Nuclear repulsion energy	43.258588

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

using model chemistry: MP2=FULL/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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	P1	F2
P1		1.6514
F2	1.6514

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)