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	hartrees
Energy at 0K	-413.332079
Energy at 298.15K	-413.336298
HF Energy	-413.332079
Nuclear repulsion energy	62.781777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2674	2674	87.32
2	A₁	1364	1364	153.08
3	A₁	985	985	9.83
4	E	2640	2640	87.91
4	E	2640	2640	87.25
5	E	1281	1281	40.33
5	E	1281	1281	40.18
6	E	679	679	18.91
6	E	679	679	18.91

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.405
O2	0.000	0.000	-1.171
H3	0.000	1.233	1.100
H4	-1.068	-0.616	1.100
H5	1.068	-0.616	1.100

	P1	O2	H3	H4	H5
P1		1.5758	1.4153	1.4153	1.4153
O2	1.5758		2.5839	2.5839	2.5839
H3	1.4153	2.5839		2.1354	2.1354
H4	1.4153	2.5839	2.1354		2.1354
H5	1.4153	2.5839	2.1354	2.1354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	119.408	O2	P1	H4	119.408
O2	P1	H5	119.408	H3	P1	H4	97.952
H3	P1	H5	97.952	H4	P1	H5	97.952

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

using model chemistry: M06-2X/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	0.694
2	O	-0.446
3	H	-0.083
4	H	-0.083
5	H	-0.083

	x	y	z	Total
	0.000	0.000	2.886	2.886
CHELPG
AIM
ESP

	x	y	z
x	1.579	0.000	0.000
y	0.000	1.578	-0.000
z	0.000	-0.000	2.685

<r²>	33.163
(<r²>)^1/2	5.759

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

using model chemistry: M06-2X/STO-3G

States and conformations

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