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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	-438.968385
Energy at 298.15K	-438.968724
Nuclear repulsion energy	44.286276

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

	P1	F2
P1		1.6131
F2	1.6131

Number	Element	Mulliken	CHELPG	AIM	ESP
1	P	0.283
2	F	-0.283

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

using model chemistry: B3LYP/3-21G*

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	-438.920108
Energy at 298.15K	-438.920448
Nuclear repulsion energy	44.291740

<r²>	25.558
(<r²>)^1/2	5.056

	P1	F2
P1		1.6129
F2	1.6129

<r²>	25.644
(<r²>)^1/2	5.064

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

using model chemistry: B3LYP/3-21G*

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)