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	hartrees
Energy at 0K	-418.359827
Energy at 298.15K	-418.364293
HF Energy	-418.359827
Nuclear repulsion energy	65.090161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2477	2376	115.62
2	A₁	1300	1247	200.67
3	A₁	1167	1120	3.28
4	E	2452	2352	177.79
4	E	2452	2352	177.83
5	E	1135	1089	48.41
5	E	1135	1089	48.40
6	E	864	829	28.10
6	E	864	829	28.08

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.385
O2	0.000	0.000	-1.112
H3	0.000	1.252	1.043
H4	-1.085	-0.626	1.043
H5	1.085	-0.626	1.043

	P1	O2	H3	H4	H5
P1		1.4966	1.4148	1.4148	1.4148
O2	1.4966		2.4922	2.4922	2.4922
H3	1.4148	2.4922		2.1693	2.1693
H4	1.4148	2.4922	2.1693		2.1693
H5	1.4148	2.4922	2.1693	2.1693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.720	O2	P1	H4	117.720
O2	P1	H5	117.720	H3	P1	H4	100.105
H3	P1	H5	100.105	H4	P1	H5	100.105

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

using model chemistry: TPSSh/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	0.612
2	O	-0.551
3	H	-0.020
4	H	-0.020
5	H	-0.020

	x	y	z	Total
	0.000	0.000	4.275	4.275
CHELPG
AIM
ESP

<r²>	32.553
(<r²>)^1/2	5.705

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

using model chemistry: TPSSh/6-31G*

States and conformations

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