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	hartrees
Energy at 0K	-416.885757
Energy at 298.15K	-416.887196
HF Energy	-416.885757
Nuclear repulsion energy	48.974365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2030	1997	347.13
2	A'	1153	1134	38.92
3	A'	980	963	34.04

Atom	x (Å)	y (Å)
P1	0.060	-0.487
O2	0.060	1.025
H3	-1.372	-0.895

	P1	O2	H3
P1		1.5125	1.4885
O2	1.5125		2.3956
H3	1.4885	2.3956

Number	Element	Mulliken
1	P	0.477
2	O	-0.402
3	H	-0.074

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

using model chemistry: PBEPBEultrafine/6-31G*

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
	-0.293	-1.945	0.000	1.967
CHELPG
AIM
ESP

	x	y	z
x	3.407	0.585	0.000
y	0.585	3.757	0.000
z	0.000	0.000	2.253

<r²>	26.468
(<r²>)^1/2	5.145