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	hartrees
Energy at 0K	-417.117519
Energy at 298.15K	-417.118956
Nuclear repulsion energy	48.840317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1983	1968	339.53
2	A'	1132	1123	37.46
3	A'	974	966	33.59

Atom	x (Å)	y (Å)
P1	0.060	-0.490
O2	0.060	1.031
H3	-1.376	-0.896

	P1	O2	H3
P1		1.5206	1.4922
O2	1.5206		2.4032
H3	1.4922	2.4032

Number	Element	Mulliken
1	P	0.518
2	O	-0.410
3	H	-0.107

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

using model chemistry: BLYP/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
	-0.258	-1.980	0.000	1.997
CHELPG
AIM
ESP

<r²>	26.567
(<r²>)^1/2	5.154