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	hartrees
Energy at 0K	-416.928594
Energy at 298.15K	-416.930049
Nuclear repulsion energy	49.701622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2166	2060	348.40
2	A'	1229	1169	49.56
3	A'	1023	973	40.49

Atom	x (Å)	y (Å)
P1	0.059	-0.482
O2	0.059	1.012
H3	-1.356	-0.869

	P1	O2	H3
P1		1.4944	1.4668
O2	1.4944		2.3539
H3	1.4668	2.3539

Number	Element	Mulliken
1	P	0.533
2	O	-0.450
3	H	-0.084

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

using model chemistry: HSEh1PBE/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
	-0.336	-2.170	0.000	2.196
CHELPG
AIM
ESP

	x	y	z
x	3.315	0.553	0.000
y	0.553	3.633	0.000
z	0.000	0.000	2.241

<r²>	26.004
(<r²>)^1/2	5.099