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	hartrees
Energy at 0K	-418.191036
Energy at 298.15K	-418.195509
HF Energy	-418.191036
Nuclear repulsion energy	65.415856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2420	2323	92.08
2	A₁	1294	1241	227.55
3	A₁	1175	1127	0.06
4	E	2396	2299	142.87
4	E	2396	2299	142.88
5	E	1135	1089	39.01
5	E	1135	1089	39.01
6	E	865	830	37.73
6	E	865	830	37.73

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.380
O2	0.000	0.000	-1.103
H3	0.000	1.257	1.041
H4	-1.089	-0.629	1.041
H5	1.089	-0.629	1.041

	P1	O2	H3	H4	H5
P1		1.4834	1.4200	1.4200	1.4200
O2	1.4834		2.4852	2.4852	2.4852
H3	1.4200	2.4852		2.1774	2.1774
H4	1.4200	2.4852	2.1774		2.1774
H5	1.4200	2.4852	2.1774	2.1774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.714	O2	P1	H4	117.714
O2	P1	H5	117.714	H3	P1	H4	100.112
H3	P1	H5	100.112	H4	P1	H5	100.112

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

using model chemistry: HSEh1PBE/6-311G*

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	0.509
2	O	-0.575
3	H	0.022
4	H	0.022
5	H	0.022

	x	y	z	Total
	0.000	0.000	3.820	3.820
CHELPG
AIM
ESP

<r²>	32.561
(<r²>)^1/2	5.706

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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