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	hartrees
Energy at 0K	-417.156454
Energy at 298.15K	-417.157900
Nuclear repulsion energy	48.988141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2062	2000	292.27
2	A'	1168	1133	49.25
3	A'	992	962	23.68

Atom	x (Å)	y (Å)
P1	0.060	-0.490
O2	0.060	1.026
H3	-1.381	-0.860

	P1	O2	H3
P1		1.5166	1.4878
O2	1.5166		2.3738
H3	1.4878	2.3738

Number	Element	Mulliken
1	P	0.430
2	O	-0.359
3	H	-0.071

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

using model chemistry: B3LYP/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	Total
	-0.195	-2.195	0.000	2.204
CHELPG
AIM
ESP

	x	y	z
x	3.706	0.596	-0.000
y	0.596	3.644	-0.000
z	-0.000	-0.000	2.184

<r²>	26.402
(<r²>)^1/2	5.138