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	hartrees
Energy at 0K	-418.168415
Energy at 298.15K	-418.172890
HF Energy	-418.168415
Nuclear repulsion energy	65.430252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2426	2325	90.76
2	A₁	1296	1242	227.69
3	A₁	1177	1128	0.02
4	E	2402	2302	140.79
4	E	2402	2302	140.80
5	E	1135	1088	38.68
5	E	1135	1088	38.68
6	E	867	831	37.80
6	E	867	831	37.80

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.380
O2	0.000	0.000	-1.103
H3	0.000	1.257	1.041
H4	-1.089	-0.629	1.041
H5	1.089	-0.629	1.041

	P1	O2	H3	H4	H5
P1		1.4830	1.4200	1.4200	1.4200
O2	1.4830		2.4849	2.4849	2.4849
H3	1.4200	2.4849		2.1773	2.1773
H4	1.4200	2.4849	2.1773		2.1773
H5	1.4200	2.4849	2.1773	2.1773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.717	O2	P1	H4	117.717
O2	P1	H5	117.717	H3	P1	H4	100.108
H3	P1	H5	100.108	H4	P1	H5	100.108

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

using model chemistry: PBE1PBE/6-311G*

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	0.506
2	O	-0.575
3	H	0.023
4	H	0.023
5	H	0.023

	x	y	z	Total
	0.000	0.000	3.817	3.817
CHELPG
AIM
ESP

<r²>	32.545
(<r²>)^1/2	5.705

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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