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	hartrees
Energy at 0K	-412.195446
Energy at 298.15K	-412.196880
Nuclear repulsion energy	47.766278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2439	2177	183.50
2	A'	1161	1036	31.35
3	A'	1123	1002	12.56

Atom	x (Å)	y (Å)
P1	0.060	-0.513
O2	0.060	1.055
H3	-1.382	-0.749

	P1	O2	H3
P1		1.5679	1.4610
O2	1.5679		2.3094
H3	1.4610	2.3094

Number	Element	Mulliken
1	P	0.441
2	O	-0.307
3	H	-0.134

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

using model chemistry: B3LYP/STO-3G

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
	-0.070	-1.178	0.000	1.180
CHELPG
AIM
ESP

	x	y	z
x	1.479	0.397	0.000
y	0.397	2.035	0.000
z	0.000	0.000	0.871

<r²>	25.654
(<r²>)^1/2	5.065