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	hartrees
Energy at 0K	-418.116813
Energy at 298.15K	-418.121224
HF Energy	-418.116813
Nuclear repulsion energy	64.926879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2316	2293	76.90
2	A₁	1239	1226	125.22
3	A₁	1110	1098	2.27
4	E	2295	2271	102.70
4	E	2295	2271	102.72
5	E	1070	1059	24.28
5	E	1070	1059	24.28
6	E	807	799	18.42
6	E	807	799	18.42

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.383
O2	0.000	0.000	-1.110
H3	0.000	1.271	1.048
H4	-1.101	-0.635	1.048
H5	1.101	-0.635	1.048

	P1	O2	H3	H4	H5
P1		1.4931	1.4342	1.4342	1.4342
O2	1.4931		2.5043	2.5043	2.5043
H3	1.4342	2.5043		2.2010	2.2010
H4	1.4342	2.5043	2.2010		2.2010
H5	1.4342	2.5043	2.2010	2.2010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.617	O2	P1	H4	117.617
O2	P1	H5	117.617	H3	P1	H4	100.234
H3	P1	H5	100.234	H4	P1	H5	100.234

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

using model chemistry: PBEPBE/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	0.042
2	O	-0.244
3	H	0.067
4	H	0.067
5	H	0.067

	x	y	z	Total
	0.000	0.000	3.176	3.176
CHELPG
AIM
ESP

<r²>	32.501
(<r²>)^1/2	5.701

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

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

States and conformations

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