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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	-439.665561
Energy at 298.15K	-439.665865
Nuclear repulsion energy	41.581485

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.644
F2	0.000	0.000	-1.074

	P1	F2
P1		1.7180
F2	1.7180

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.354
2	F	-0.354

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

using model chemistry: LSDA/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-439.618768
Energy at 298.15K	-439.619073
Nuclear repulsion energy	41.622906

<r²>	0.000
(<r²>)^1/2	0.000

	P1	F2
P1		1.7163
F2	1.7163

<r²>	27.806
(<r²>)^1/2	5.273

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

using model chemistry: LSDA/6-31G

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)