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	hartrees
Energy at 0K	-415.042744
Energy at 298.15K	-415.044208
HF Energy	-415.042744
Nuclear repulsion energy	49.614307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2229	2112	306.45
2	A'	1269	1203	34.98
3	A'	1052	997	49.62

Atom	x (Å)	y (Å)
P1	0.058	-0.478
O2	0.058	1.013
H3	-1.332	-0.929

	P1	O2	H3
P1		1.4909	1.4608
O2	1.4909		2.3877
H3	1.4608	2.3877

Number	Element	Mulliken
1	P	0.479
2	O	-0.389
3	H	-0.090

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

using model chemistry: wB97X-D/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
	-0.269	-1.962	0.000	1.980
CHELPG
AIM
ESP

	x	y	z
x	2.990	0.600	0.000
y	0.600	3.257	0.000
z	0.000	0.000	2.019

<r²>	26.066
(<r²>)^1/2	5.105