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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	-441.102265
Energy at 298.15K	-441.102586
HF Energy	-441.102265
Nuclear repulsion energy	43.890186

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.606
F2	0.000	0.000	-1.010

	P1	F2
P1		1.6155
F2	1.6155

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.290
2	F	-0.290

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

using model chemistry: wB97X-D/6-31+G**

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	-441.053089
Energy at 298.15K	-441.053414
HF Energy	-441.053089
Nuclear repulsion energy	44.095911

<r²>	26.127
(<r²>)^1/2	5.111

	P1	F2
P1		1.6110
F2	1.6110

<r²>	26.231
(<r²>)^1/2	5.122

	P1	F2
P1		1.6169
F2	1.6169

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 3 (1Σ)

State 1 (³Σ)

State 2 (¹Δ)

State 3 (¹Σ)