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	hartrees
Energy at 0K	-23.072237
Energy at 298.15K	-23.073681
Nuclear repulsion energy	13.600226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2077	2014	324.17
2	A'	1172	1136	61.03
3	A'	989	958	29.83

Atom	x (Å)	y (Å)
P1	0.120	0.727
O2	0.120	-0.788
H3	-1.324	1.092

	P1	O2	H3
P1		1.5142	1.4897
O2	1.5142		2.3701
H3	1.4897	2.3701

Number	Element	Mulliken
1	P	0.381
2	O	-0.345
3	H	-0.036

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

using model chemistry: B3LYP/CEP-121G*

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
	-0.250	2.337	0.000	2.351
CHELPG
AIM
ESP

	x	y	z
x	3.932	-0.551	0.002
y	-0.551	4.037	0.001
z	0.002	0.001	2.491

<r²>	20.461
(<r²>)^1/2	4.523