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	hartrees
Energy at 0K	-418.382325
Energy at 298.15K	-418.386783
HF Energy	-418.382325
Nuclear repulsion energy	65.589571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2401	2317	75.25
2	A₁	1283	1238	155.24
3	A₁	1160	1119	1.38
4	E	2379	2296	105.41
4	E	2379	2296	105.42
5	E	1121	1082	31.02
5	E	1121	1082	31.03
6	E	846	817	24.94
6	E	846	817	24.94

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.380
O2	0.000	0.000	-1.099
H3	0.000	1.261	1.030
H4	-1.092	-0.630	1.030
H5	1.092	-0.630	1.030

	P1	O2	H3	H4	H5
P1		1.4787	1.4187	1.4187	1.4187
O2	1.4787		2.4745	2.4745	2.4745
H3	1.4187	2.4745		2.1837	2.1837
H4	1.4187	2.4745	2.1837		2.1837
H5	1.4187	2.4745	2.1837	2.1837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.293	O2	P1	H4	117.293
O2	P1	H5	117.293	H3	P1	H4	100.638
H3	P1	H5	100.638	H4	P1	H5	100.638

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.146
2	O	-0.289
3	H	0.048
4	H	0.048
5	H	0.048

	x	y	z	Total
	0.000	0.000	3.390	3.390
CHELPG
AIM
ESP

<r²>	32.090
(<r²>)^1/2	5.665

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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