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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
4	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-2266.187713
Energy at 298.15K	-2266.188186
HF Energy	-2266.187713
Nuclear repulsion energy	110.363199

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.727
P2	0.000	0.000	-1.503

	Ga1	P2
Ga1		2.2296
P2	2.2296

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.061
2	P	-0.061

All results from a given calculation for GaP (Gallium monophosphide)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

State 1 (³Σ)

State 2 (³Π)

State 3 (¹Π)

State 4 (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	-2266.155917
Energy at 298.15K	-2266.156487
HF Energy	-2266.155917
Nuclear repulsion energy	118.579673

<r²>	69.033
(<r²>)^1/2	8.309

	Ga1	P2
Ga1		2.0751
P2	2.0751

<r²>	61.673
(<r²>)^1/2	7.853

All results from a given calculation for GaP (Gallium monophosphide)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

State 1 (3Σ)

State 2 (3Π)

State 3 (1Π)

State 4 (1Σ)

State 1 (³Σ)

State 2 (³Π)

State 3 (¹Π)

State 4 (¹Σ)