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	hartrees
Energy at 0K	-417.127931
Energy at 298.15K	-417.129389
Nuclear repulsion energy	50.134268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2129	2033	265.31
2	A'	1254	1197	48.24
3	A'	1018	972	29.69

Atom	x (Å)	y (Å)
P1	0.059	-0.478
O2	0.059	1.002
H3	-1.361	-0.849

	P1	O2	H3
P1		1.4798	1.4680
O2	1.4798		2.3334
H3	1.4680	2.3334

Number	Element	Mulliken
1	P	0.206
2	O	-0.209
3	H	0.003

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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
	-0.379	-2.058	0.000	2.093
CHELPG
AIM
ESP

	x	y	z
x	3.620	0.403	0.000
y	0.403	3.711	0.000
z	0.000	0.000	2.649

<r²>	25.616
(<r²>)^1/2	5.061