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	hartrees
Energy at 0K	-416.213545
Energy at 298.15K	-416.215025
Nuclear repulsion energy	51.259426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2305	2094	287.31
2	A'	1389	1262	120.31
3	A'	1100	1000	43.59

Atom	x (Å)	y (Å)
P1	0.058	-0.467
O2	0.058	0.980
H3	-1.335	-0.836

	P1	O2	H3
P1		1.4465	1.4408
O2	1.4465		2.2885
H3	1.4408	2.2885

Number	Element	Mulliken
1	P	1.044
2	O	-0.917
3	H	-0.127

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

using model chemistry: HF/aug-cc-pVQZ

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
	-0.552	-2.609	0.000	2.667
CHELPG
AIM
ESP

	x	y	z
x	4.194	0.265	0.000
y	0.265	4.259	0.000
z	0.000	0.000	3.339

<r²>	25.382
(<r²>)^1/2	5.038