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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	-440.181528
Energy at 298.15K	-440.181865
Nuclear repulsion energy	43.971043

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.609
F2	0.000	0.000	-1.015

	P1	F2
P1		1.6247
F2	1.6247

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.601	0.000
2	F	-0.601	0.000

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

using model chemistry: HF/aug-cc-pVDZ

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	-440.108337
Energy at 298.15K	-440.108678
Nuclear repulsion energy	44.174852

<r²>	26.188
(<r²>)^1/2	5.117

	P1	F2
P1		1.6172
F2	1.6172

<r²>	26.318
(<r²>)^1/2	5.130

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)