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	hartrees
Energy at 0K	-414.716565
Energy at 298.15K	-414.717980
Nuclear repulsion energy	46.607835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1819	1802	321.52
2	A'	1035	1026	17.39
3	A'	932	924	30.29

Atom	x (Å)	y (Å)
P1	0.061	-0.517
O2	0.061	1.084
H3	-1.405	-0.915

	P1	O2	H3
P1		1.6005	1.5194
O2	1.6005		2.4788
H3	1.5194	2.4788

Number	Element	Mulliken
1	P	0.549
2	O	-0.452
3	H	-0.097

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

using model chemistry: PBEPBE/3-21G

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
	-0.356	-1.651	0.000	1.689
CHELPG
AIM
ESP

	x	y	z
x	3.206	0.706	0.000
y	0.706	3.680	0.000
z	0.000	0.000	1.899

<r²>	28.343
(<r²>)^1/2	5.324