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	hartrees
Energy at 0K	-418.234429
Energy at 298.15K	-418.238892
HF Energy	-418.234429
Nuclear repulsion energy	65.852261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2420	2420	64.79
2	A₁	1289	1289	162.62
3	A₁	1156	1156	5.25
4	E	2404	2404	91.39
4	E	2404	2404	91.41
5	E	1119	1119	25.85
5	E	1119	1119	25.85
6	E	846	846	26.25
6	E	846	846	26.25

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		1.4716	1.4157	1.4157	1.4157
O2	1.4716		2.4639	2.4639	2.4639
H3	1.4157	2.4639		2.1821	2.1821
H4	1.4157	2.4639	2.1821		2.1821
H5	1.4157	2.4639	2.1821	2.1821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.139	O2	P1	H4	117.139
O2	P1	H5	117.139	H3	P1	H4	100.830
H3	P1	H5	100.830	H4	P1	H5	100.830

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

using model chemistry: HSEh1PBE/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	0.528
2	O	-0.500
3	H	-0.009
4	H	-0.009
5	H	-0.009

	x	y	z	Total
	0.000	0.000	3.513	3.513
CHELPG
AIM
ESP

<r²>	32.087
(<r²>)^1/2	5.665

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

using model chemistry: HSEh1PBE/cc-pV(T+d)Z

States and conformations

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