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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	-435.000570
Energy at 298.15K	-435.000941
Nuclear repulsion energy	46.003257

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.179
2	F	-0.179

	x	y	z	Total
	0.000	0.000	0.715	0.715
CHELPG
AIM
ESP

	x	y	z
x	1.173	0.000	0.000
y	0.000	1.173	0.000
z	0.000	0.000	1.610

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

using model chemistry: HF/STO-3G

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	-434.827067
Energy at 298.15K	-434.827416
Nuclear repulsion energy	44.304306

<r²>	0.000
(<r²>)^1/2	0.000

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.605
F2	0.000	0.000	-1.008

	P1	F2
P1		1.6125
F2	1.6125

<r²>	23.775
(<r²>)^1/2	4.876

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

using model chemistry: HF/STO-3G

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)