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	hartrees
Energy at 0K	-418.136050
Energy at 298.15K	-418.140502
HF Energy	-418.136050
Nuclear repulsion energy	65.146955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2452	2342	93.73
2	A₁	1261	1205	235.79
3	A₁	1159	1107	0.23
4	E	2435	2326	117.35
4	E	2435	2326	117.35
5	E	1124	1073	33.48
5	E	1124	1073	33.48
6	E	841	803	24.69
6	E	841	803	24.69

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.385
O2	0.000	0.000	-1.109
H3	0.000	1.262	1.031
H4	-1.093	-0.631	1.031
H5	1.093	-0.631	1.031

	P1	O2	H3	H4	H5
P1		1.4935	1.4182	1.4182	1.4182
O2	1.4935		2.4844	2.4844	2.4844
H3	1.4182	2.4844		2.1865	2.1865
H4	1.4182	2.4844	2.1865		2.1865
H5	1.4182	2.4844	2.1865	2.1865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.110	O2	P1	H4	117.110
O2	P1	H5	117.110	H3	P1	H4	100.866
H3	P1	H5	100.866	H4	P1	H5	100.866

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

using model chemistry: PBE1PBE/6-31+G**

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	0.732
2	O	-0.670
3	H	-0.021
4	H	-0.021
5	H	-0.021

	x	y	z	Total
	0.000	0.000	4.061	4.061
CHELPG
AIM
ESP

<r²>	32.768
(<r²>)^1/2	5.724

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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