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	hartrees
Energy at 0K	-413.094213
Energy at 298.15K	-413.098383
HF Energy	-413.094213
Nuclear repulsion energy	62.101972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2441	2230	145.40
2	A₁	1298	1186	115.14
3	A₁	1033	944	1.20
4	E	2342	2140	182.45
4	E	2342	2140	182.46
5	E	1174	1073	25.56
5	E	1174	1073	25.56
6	E	654	597	17.14
6	E	654	597	17.14

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.403
O2	0.000	0.000	-1.178
H3	0.000	1.263	1.127
H4	-1.094	-0.631	1.127
H5	1.094	-0.631	1.127

	P1	O2	H3	H4	H5
P1		1.5802	1.4559	1.4559	1.4559
O2	1.5802		2.6278	2.6278	2.6278
H3	1.4559	2.6278		2.1875	2.1875
H4	1.4559	2.6278	2.1875		2.1875
H5	1.4559	2.6278	2.1875	2.1875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	119.834	O2	P1	H4	119.834
O2	P1	H5	119.834	H3	P1	H4	97.398
H3	P1	H5	97.398	H4	P1	H5	97.398

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

using model chemistry: PBEPBE/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	0.604
2	O	-0.382
3	H	-0.074
4	H	-0.074
5	H	-0.074

	x	y	z	Total
	0.000	0.000	2.290	2.290
CHELPG
AIM
ESP

<r²>	33.614
(<r²>)^1/2	5.798

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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