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	hartrees
Energy at 0K	-418.246144
Energy at 298.15K	-418.250463
HF Energy	-418.246144
Nuclear repulsion energy	61.158371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2290	2203	153.21
2	A₁	1171	1126	127.59
3	A₁	928	893	19.24
4	E	2261	2176	213.64
4	E	2261	2176	213.69
5	E	1064	1023	42.46
5	E	1064	1023	42.45
6	E	741	713	7.96
6	E	741	713	7.96

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.425
O2	0.000	0.000	-1.202
H3	0.000	1.281	1.081
H4	-1.109	-0.640	1.081
H5	1.109	-0.640	1.081

	P1	O2	H3	H4	H5
P1		1.6265	1.4390	1.4390	1.4390
O2	1.6265		2.6175	2.6175	2.6175
H3	1.4390	2.6175		2.2180	2.2180
H4	1.4390	2.6175	2.2180		2.2180
H5	1.4390	2.6175	2.2180	2.2180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.140	O2	P1	H4	117.140
O2	P1	H5	117.140	H3	P1	H4	100.829
H3	P1	H5	100.829	H4	P1	H5	100.829

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	0.723
2	O	-0.629
3	H	-0.031
4	H	-0.031
5	H	-0.031

	x	y	z	Total
	0.000	0.000	5.474	5.474
CHELPG
AIM
ESP

<r²>	35.778
(<r²>)^1/2	5.982

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)