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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	-441.154214
Energy at 298.15K	-441.154544
Nuclear repulsion energy	44.699601

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.599
F2	0.000	0.000	-0.999

	P1	F2
P1		1.5982
F2	1.5982

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.133
2	F	-0.133

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-441.105025
Energy at 298.15K	-441.105358
Nuclear repulsion energy	44.780243

<r²>	25.329
(<r²>)^1/2	5.033

	P1	F2
P1		1.5953
F2	1.5953

<r²>	25.403
(<r²>)^1/2	5.040

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)