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	hartrees
Energy at 0K	-417.148620
Energy at 298.15K	-417.150069
Nuclear repulsion energy	49.449644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2129	2050	313.30
2	A'	1190	1146	66.25
3	A'	1000	963	35.30

Atom	x (Å)	y (Å)
P1	0.059	-0.486
O2	0.059	1.017
H3	-1.364	-0.848

	P1	O2	H3
P1		1.5034	1.4683
O2	1.5034		2.3459
H3	1.4683	2.3459

Number	Element	Mulliken
1	P	0.581
2	O	-0.492
3	H	-0.088

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

using model chemistry: B3LYPultrafine/6-31+G**

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
	-0.397	-2.559	0.000	2.589
CHELPG
AIM
ESP

	x	y	z
x	3.931	0.502	0.000
y	0.502	4.423	0.000
z	0.000	0.000	2.458

<r²>	26.489
(<r²>)^1/2	5.147