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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	-441.053806
Energy at 298.15K	-441.054139
Nuclear repulsion energy	44.231643

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.606
F2	0.000	0.000	-1.009

	P1	F2
P1		1.6151
F2	1.6151

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.340
2	F	-0.340

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

using model chemistry: B3PW91/6-31G**

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	-441.000469
Energy at 298.15K	-441.000804
Nuclear repulsion energy	44.313620

<r²>	25.582
(<r²>)^1/2	5.058

	P1	F2
P1		1.6121
F2	1.6121

<r²>	25.656
(<r²>)^1/2	5.065

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

using model chemistry: B3PW91/6-31G**

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)