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	hartrees
Energy at 0K	-418.273407
Energy at 298.15K	-418.277896
HF Energy	-418.273407
Nuclear repulsion energy	65.489008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2521	2388	95.93
2	A₁	1321	1251	229.38
3	A₁	1200	1137	1.12
4	E	2506	2373	146.27
4	E	2506	2373	147.38
5	E	1146	1085	48.88
5	E	1146	1085	48.68
6	E	894	846	35.40
6	E	894	846	35.20

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.382
O2	0.000	0.000	-1.104
H3	0.000	1.251	1.033
H4	-1.084	-0.626	1.033
H5	1.084	-0.626	1.033

	P1	O2	H3	H4	H5
P1		1.4854	1.4109	1.4109	1.4109
O2	1.4854		2.4764	2.4764	2.4764
H3	1.4109	2.4764		2.1676	2.1676
H4	1.4109	2.4764	2.1676		2.1676
H5	1.4109	2.4764	2.1676	2.1676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.500	O2	P1	H4	117.500
O2	P1	H5	117.500	H3	P1	H4	100.380
H3	P1	H5	100.380	H4	P1	H5	100.380

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

using model chemistry: M06-2X/6-31G*

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	0.660
2	O	-0.594
3	H	-0.022
4	H	-0.022
5	H	-0.022

	x	y	z	Total
	0.000	0.000	3.776	3.776
CHELPG
AIM
ESP

	x	y	z
x	2.952	0.000	0.000
y	0.000	2.932	-0.004
z	0.000	-0.004	3.645

<r²>	32.329
(<r²>)^1/2	5.686

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

using model chemistry: M06-2X/6-31G*

States and conformations

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