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	hartrees
Energy at 0K	-417.143053
Energy at 298.15K	-417.144504
Nuclear repulsion energy	49.673186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2166	2072	300.99
2	A'	1213	1160	67.27
3	A'	999	955	34.99

Atom	x (Å)	y (Å)
P1	0.059	-0.484
O2	0.059	1.012
H3	-1.361	-0.838

	P1	O2	H3
P1		1.4965	1.4634
O2	1.4965		2.3326
H3	1.4634	2.3326

Number	Element	Mulliken
1	P	0.553
2	O	-0.470
3	H	-0.084

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

using model chemistry: B1B95/6-31+G**

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
	-0.400	-2.504	0.000	2.535
CHELPG
AIM
ESP

	x	y	z
x	3.879	0.483	0.000
y	0.483	4.325	0.000
z	0.000	0.000	2.415

<r²>	26.239
(<r²>)^1/2	5.122