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	hartrees
Energy at 0K	-416.937493
Energy at 298.15K	-416.938946
HF Energy	-416.937493
Nuclear repulsion energy	49.634675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2162	2064	302.90
2	A'	1216	1161	68.54
3	A'	1004	959	35.07

Atom	x (Å)	y (Å)
P1	0.059	-0.484
O2	0.059	1.013
H3	-1.363	-0.843

	P1	O2	H3
P1		1.4973	1.4664
O2	1.4973		2.3383
H3	1.4664	2.3383

Number	Element	Mulliken
1	P	0.556
2	O	-0.473
3	H	-0.083

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

using model chemistry: HSEh1PBE/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
	-0.428	-2.517	0.000	2.553
CHELPG
AIM
ESP

	x	y	z
x	3.899	0.496	0.000
y	0.496	4.344	0.000
z	0.000	0.000	2.436

<r²>	26.309
(<r²>)^1/2	5.129