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

	hartrees
Energy at 0K	-440.387475
Energy at 298.15K	-440.387808
HF Energy	-440.143958
Nuclear repulsion energy	44.052113

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.605
F2	0.000	0.000	-1.008

	P1	F2
P1		1.6134
F2	1.6134

	hartrees
Energy at 0K	-440.330369
Energy at 298.15K	-440.330707
Nuclear repulsion energy	44.218738

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

using model chemistry: MP2/6-31G*

States and conformations

State 1 (³Σ)

State 2 (¹Δ)

State 3 (¹Σ)

	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		1.6156
F2	1.6156

	P1	F2
P1		1.6111
F2	1.6111

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

using model chemistry: MP2/6-31G*

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 3 (1Σ)

State 1 (³Σ)

State 2 (¹Δ)

State 3 (¹Σ)