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	hartrees
Energy at 0K	-417.073800
Energy at 298.15K	-417.075248
Nuclear repulsion energy	49.067256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2088	2015	283.10
2	A'	1180	1139	50.64
3	A'	991	956	22.30

Atom	x (Å)	y (Å)
P1	0.060	-0.489
O2	0.060	1.025
H3	-1.380	-0.856

	P1	O2	H3
P1		1.5142	1.4855
O2	1.5142		2.3683
H3	1.4855	2.3683

Number	Element	Mulliken
1	P	0.412
2	O	-0.361
3	H	-0.051

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

using model chemistry: B3PW91/cc-pVDZ

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
	-0.251	-2.199	0.000	2.213
CHELPG
AIM
ESP

<r²>	26.312
(<r²>)^1/2	5.130