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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Δ
3	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-440.225552
Energy at 298.15K	-440.225895
HF Energy	-440.225552
Nuclear repulsion energy	45.281284

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.592
F2	0.000	0.000	-0.986

	P1	F2
P1		1.5777
F2	1.5777

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.655
2	F	-0.655

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

State 1 (³Σ)

State 2 (¹Δ)

State 3 (¹Σ)

	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	-440.152846
Energy at 298.15K	-440.153193
HF Energy	-440.152846
Nuclear repulsion energy	45.516281

<r²>	25.293
(<r²>)^1/2	5.029

	P1	F2
P1		1.5695
F2	1.5695

<r²>	25.446
(<r²>)^1/2	5.044

	P1	F2
P1		1.5695
F2	1.5695

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 3 (1Σ)

State 1 (³Σ)

State 2 (¹Δ)

State 3 (¹Σ)