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	hartrees
Energy at 0K	-416.198744
Energy at 298.15K	-416.200225
Nuclear repulsion energy	51.342043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2309	2098	284.45
2	A'	1391	1264	121.66
3	A'	1099	999	43.34

Atom	x (Å)	y (Å)
P1	0.058	-0.466
O2	0.058	0.978
H3	-1.333	-0.837

	P1	O2	H3
P1		1.4440	1.4395
O2	1.4440		2.2869
H3	1.4395	2.2869

Number	Element	Mulliken
1	P	0.544
2	O	-0.491
3	H	-0.054

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

using model chemistry: HF/6-311+G(3df,2p)

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
	-0.551	-2.609	0.000	2.666
CHELPG
AIM
ESP

	x	y	z
x	4.069	0.267	0.000
y	0.267	4.087	0.000
z	0.000	0.000	3.104

<r²>	25.352
(<r²>)^1/2	5.035