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	hartrees
Energy at 0K	-418.211762
Energy at 298.15K	-418.216226
HF Energy	-418.211762
Nuclear repulsion energy	65.852716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2425	2425	64.10
2	A₁	1290	1290	162.16
3	A₁	1156	1156	5.44
4	E	2408	2408	90.15
4	E	2408	2408	90.16
5	E	1119	1119	25.55
5	E	1119	1119	25.55
6	E	847	847	26.21
6	E	847	847	26.20

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.378
O2	0.000	0.000	-1.093
H3	0.000	1.260	1.024
H4	-1.091	-0.630	1.024
H5	1.091	-0.630	1.024

	P1	O2	H3	H4	H5
P1		1.4715	1.4160	1.4160	1.4160
O2	1.4715		2.4640	2.4640	2.4640
H3	1.4160	2.4640		2.1824	2.1824
H4	1.4160	2.4640	2.1824		2.1824
H5	1.4160	2.4640	2.1824	2.1824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.142	O2	P1	H4	117.142
O2	P1	H5	117.142	H3	P1	H4	100.826
H3	P1	H5	100.826	H4	P1	H5	100.826

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

using model chemistry: PBE1PBE/cc-pV(T+d)Z

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	0.529
2	O	-0.497
3	H	-0.010
4	H	-0.010
5	H	-0.010

	x	y	z	Total
	0.000	0.000	3.510	3.510
CHELPG
AIM
ESP

<r²>	32.079
(<r²>)^1/2	5.664

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

using model chemistry: PBE1PBE/cc-pV(T+d)Z

States and conformations

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