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	hartrees
Energy at 0K	-411.991219
Energy at 298.15K	-411.995419
HF Energy	-411.991219
Nuclear repulsion energy	62.582090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2487	2227	126.93
2	A₁	1304	1168	101.91
3	A₁	1068	957	0.84
4	E	2393	2143	156.86
4	E	2393	2143	156.86
5	E	1184	1061	21.91
5	E	1184	1061	21.91
6	E	672	601	14.93
6	E	672	601	14.93

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.399
O2	0.000	0.000	-1.167
H3	0.000	1.258	1.117
H4	-1.089	-0.629	1.117
H5	1.089	-0.629	1.117

	P1	O2	H3	H4	H5
P1		1.5664	1.4482	1.4482	1.4482
O2	1.5664		2.6078	2.6078	2.6078
H3	1.4482	2.6078		2.1782	2.1782
H4	1.4482	2.6078	2.1782		2.1782
H5	1.4482	2.6078	2.1782	2.1782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	119.730	O2	P1	H4	119.730
O2	P1	H5	119.730	H3	P1	H4	97.534
H3	P1	H5	97.534	H4	P1	H5	97.534

All results from a given calculation for H₃PO (Phosphine oxide)

using model chemistry: LSDA/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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Number	Element	Mulliken
1	P	0.555
2	O	-0.390
3	H	-0.055
4	H	-0.055
5	H	-0.055

	x	y	z	Total
	0.000	0.000	2.479	2.479
CHELPG
AIM
ESP

<r²>	33.172
(<r²>)^1/2	5.759

All results from a given calculation for H3PO (Phosphine oxide)

using model chemistry: LSDA/STO-3G

States and conformations

All results from a given calculation for H₃PO (Phosphine oxide)