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	hartrees
Energy at 0K	-416.261210
Energy at 298.15K	-416.265705
HF Energy	-416.261210
Nuclear repulsion energy	65.222452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2434	2307	87.31
2	A₁	1350	1280	185.54
3	A₁	1213	1150	0.96
4	E	2392	2267	146.52
4	E	2392	2267	146.53
5	E	1134	1074	50.48
5	E	1134	1074	50.64
6	E	898	851	38.14
6	E	898	851	37.94

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.381
O2	0.000	0.000	-1.107
H3	0.000	1.249	1.048
H4	-1.081	-0.624	1.048
H5	1.081	-0.624	1.048

	P1	O2	H3	H4	H5
P1		1.4879	1.4157	1.4157	1.4157
O2	1.4879		2.4907	2.4907	2.4907
H3	1.4157	2.4907		2.1627	2.1627
H4	1.4157	2.4907	2.1627		2.1627
H5	1.4157	2.4907	2.1627	2.1627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	118.118	O2	P1	H4	118.118
O2	P1	H5	118.118	H3	P1	H4	99.604
H3	P1	H5	99.604	H4	P1	H5	99.604

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

using model chemistry: wB97X-D/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	0.530
2	O	-0.478
3	H	-0.018
4	H	-0.018
5	H	-0.018

	x	y	z	Total
	0.000	0.000	3.328	3.328
CHELPG
AIM
ESP

	x	y	z
x	2.772	0.000	0.000
y	0.000	2.773	-0.001
z	0.000	-0.001	3.402

<r²>	32.515
(<r²>)^1/2	5.702

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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