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	hartrees
Energy at 0K	-22.947345
Energy at 298.15K	-22.948750
Nuclear repulsion energy	12.947211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2012	1927	359.43
2	A'	991	949	27.05
3	A'	923	884	23.66

Atom	x (Å)	y (Å)
P1	0.062	-0.523
O2	0.062	1.084
H3	-1.417	-0.825

	P1	O2	H3
P1		1.6071	1.5087
O2	1.6071		2.4146
H3	1.5087	2.4146

Number	Element	Mulliken
1	P	0.540
2	O	-0.490
3	H	-0.051

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

using model chemistry: B1B95/CEP-31G

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
	-0.789	-2.886	0.000	2.992
CHELPG
AIM
ESP

	x	y	z
x	3.071	0.604	0.000
y	0.604	4.224	0.000
z	0.000	0.000	1.966

<r²>	0.000
(<r²>)^1/2	0.000