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	hartrees
Energy at 0K	-417.140677
Energy at 298.15K	-417.142116
HF Energy	-417.140677
Nuclear repulsion energy	48.990353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2000	1971	317.38
2	A'	1141	1125	58.46
3	A'	967	954	25.48

Atom	x (Å)	y (Å)
P1	0.060	-0.490
O2	0.060	1.026
H3	-1.383	-0.855

	P1	O2	H3
P1		1.5166	1.4882
O2	1.5166		2.3710
H3	1.4882	2.3710

Number	Element	Mulliken
1	P	0.433
2	O	-0.372
3	H	-0.061

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

using model chemistry: B97D3/TZVP

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
	-0.287	-2.340	0.000	2.358
CHELPG
AIM
ESP

	x	y	z
x	3.998	0.592	0.000
y	0.592	4.192	0.000
z	0.000	0.000	2.250

<r²>	26.569
(<r²>)^1/2	5.154