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	hartrees
Energy at 0K	-417.029535
Energy at 298.15K	-417.033955
HF Energy	-417.029535
Nuclear repulsion energy	64.858839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2347	2303	99.76
2	A₁	1262	1239	148.54
3	A₁	1138	1117	1.73
4	E	2325	2281	145.11
4	E	2325	2281	145.10
5	E	1060	1040	32.82
5	E	1060	1040	32.82
6	E	832	816	21.81
6	E	832	816	21.81

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.382
O2	0.000	0.000	-1.112
H3	0.000	1.267	1.055
H4	-1.098	-0.634	1.055
H5	1.098	-0.634	1.055

	P1	O2	H3	H4	H5
P1		1.4948	1.4349	1.4349	1.4349
O2	1.4948		2.5109	2.5109	2.5109
H3	1.4349	2.5109		2.1952	2.1952
H4	1.4349	2.5109	2.1952		2.1952
H5	1.4349	2.5109	2.1952	2.1952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.961	O2	P1	H4	117.961
O2	P1	H5	117.961	H3	P1	H4	99.802
H3	P1	H5	99.802	H4	P1	H5	99.802

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

using model chemistry: LSDA/6-31G*

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	0.419
2	O	-0.481
3	H	0.020
4	H	0.020
5	H	0.020

	x	y	z	Total
	0.000	0.000	3.451	3.451
CHELPG
AIM
ESP

<r²>	32.735
(<r²>)^1/2	5.721

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

using model chemistry: LSDA/6-31G*

States and conformations

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