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	hartrees
Energy at 0K	-415.935227
Energy at 298.15K	-415.939626
HF Energy	-415.935227
Nuclear repulsion energy	62.148570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2275	2192	119.10
2	A₁	1220	1175	125.88
3	A₁	1039	1001	6.55
4	E	2218	2137	183.09
4	E	2218	2137	183.11
5	E	1079	1040	44.45
5	E	1079	1040	44.45
6	E	805	775	18.70
6	E	805	775	18.70

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.411
O2	0.000	0.000	-1.178
H3	0.000	1.269	1.084
H4	-1.099	-0.635	1.084
H5	1.099	-0.635	1.084

	P1	O2	H3	H4	H5
P1		1.5893	1.4366	1.4366	1.4366
O2	1.5893		2.5941	2.5941	2.5941
H3	1.4366	2.5941		2.1982	2.1982
H4	1.4366	2.5941	2.1982		2.1982
H5	1.4366	2.5941	2.1982	2.1982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.939	O2	P1	H4	117.939
O2	P1	H5	117.939	H3	P1	H4	99.829
H3	P1	H5	99.829	H4	P1	H5	99.829

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

using model chemistry: HSEh1PBE/3-21G

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	0.686
2	O	-0.584
3	H	-0.034
4	H	-0.034
5	H	-0.034

	x	y	z	Total
	0.000	0.000	3.726	3.726
CHELPG
AIM
ESP

<r²>	35.093
(<r²>)^1/2	5.924

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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