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	hartrees
Energy at 0K	-414.936436
Energy at 298.15K	-414.937871
Nuclear repulsion energy	47.341108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1974	1885	302.98
2	A'	1104	1054	18.83
3	A'	979	934	34.61

Atom	x (Å)	y (Å)
P1	0.060	-0.510
O2	0.060	1.067
H3	-1.379	-0.880

	P1	O2	H3
P1		1.5776	1.4861
O2	1.5776		2.4216
H3	1.4861	2.4216

Number	Element	Mulliken
1	P	0.621
2	O	-0.514
3	H	-0.106

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

using model chemistry: mPW1PW91/3-21G

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
	-0.439	-1.962	0.000	2.010
CHELPG
AIM
ESP

<r²>	27.806
(<r²>)^1/2	5.273