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	hartrees
Energy at 0K	-417.162229
Energy at 298.15K	-417.163689
HF Energy	-417.162229
Nuclear repulsion energy	50.063648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2167	2073	262.55
2	A'	1262	1207	75.37
3	A'	1014	970	25.94

Atom	x (Å)	y (Å)
P1	0.059	-0.478
O2	0.059	0.999
H3	-1.362	-0.822

	P1	O2	H3
P1		1.4775	1.4625
O2	1.4775		2.3102
H3	1.4625	2.3102

Number	Element	Mulliken
1	P	0.542
2	O	-0.611
3	H	0.069

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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
	-0.451	-2.307	0.000	2.351
CHELPG
AIM
ESP

	x	y	z
x	4.523	0.306	0.000
y	0.306	4.714	0.000
z	0.000	0.000	3.432

<r²>	25.943
(<r²>)^1/2	5.093