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	hartrees
Energy at 0K	-417.216907
Energy at 298.15K	-417.218361
HF Energy	-417.216907
Nuclear repulsion energy	50.036289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2083	2005	279.75
2	A'	1226	1181	64.53
3	A'	1004	966	22.75

Atom	x (Å)	y (Å)
P1	0.059	-0.477
O2	0.059	1.000
H3	-1.361	-0.836

	P1	O2	H3
P1		1.4770	1.4646
O2	1.4770		2.3207
H3	1.4646	2.3207

Number	Element	Mulliken
1	P	0.422
2	O	-0.389
3	H	-0.033

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

using model chemistry: B3LYP/Def2TZVPP

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	Total
	-0.317	-2.346	0.000	2.367
CHELPG
AIM
ESP

	x	y	z
x	4.093	0.449	0.000
y	0.449	4.155	0.000
z	0.000	0.000	2.699

<r²>	25.949
(<r²>)^1/2	5.094