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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	-440.404517
Energy at 298.15K	-440.404848
Nuclear repulsion energy	43.952005

	hartrees
Energy at 0K	-440.352618
Energy at 298.15K	-440.352951
Nuclear repulsion energy	44.053638

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.608
F2	0.000	0.000	-1.014

	P1	F2
P1		1.6216
F2	1.6216

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

using model chemistry: QCISD/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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All results from a given calculation for PF (phosphorus monofluoride)

using model chemistry: QCISD/6-31G**

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)