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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	-441.113546
Energy at 298.15K	-441.113881
Nuclear repulsion energy	44.353171

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.604
F2	0.000	0.000	-1.007

	P1	F2
P1		1.6107
F2	1.6107

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.347
2	F	-0.347

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

using model chemistry: mPW1PW91/6-31G**

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	-441.059603
Energy at 298.15K	-441.059941
Nuclear repulsion energy	44.442928

<r²>	25.503
(<r²>)^1/2	5.050

	P1	F2
P1		1.6074
F2	1.6074

<r²>	25.575
(<r²>)^1/2	5.057

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)