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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	-341.713383
Energy at 298.15K	-341.713732
HF Energy	-341.713383
Nuclear repulsion energy	5.449874

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.000	-1.365
P2	0.000	0.000	0.091

	H1	P2
H1		1.4565
P2	1.4565

Number	Element	Mulliken	CHELPG	AIM	ESP
1	H	0.019
2	P	-0.019

All results from a given calculation for PH (phosphorus monohydride)

using model chemistry: PBEPBE/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	-341.655201
Energy at 298.15K	-341.655550
Nuclear repulsion energy	5.451089

<r²>	10.706
(<r²>)^1/2	3.272

	H1	P2
H1		1.4562
P2	1.4562

<r²>	10.791
(<r²>)^1/2	3.285

All results from a given calculation for PH (phosphorus monohydride)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

State 1 (3Σ-)

State 2 (1Δ)

State 1 (³Σ^-)

State 2 (¹Δ)