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	hartrees
Energy at 0K	-417.172308
Energy at 298.15K	-417.173751
Nuclear repulsion energy	48.881626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2096	2034	256.48
2	A'	1154	1120	63.87
3	A'	977	949	19.79

Atom	x (Å)	y (Å)
P1	0.060	-0.493
O2	0.060	1.029
H3	-1.380	-0.836

	P1	O2	H3
P1		1.5219	1.4807
O2	1.5219		2.3565
H3	1.4807	2.3565

Number	Element	Mulliken
1	P	0.469
2	O	-0.619
3	H	0.151

All results from a given calculation for HPO (Hydrogen phosphorus oxide)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

	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

	x	y	z
x	4.580	0.352	-0.004
y	0.352	4.905	-0.005
z	-0.004	-0.005	3.316

<r²>	26.811
(<r²>)^1/2	5.178