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	hartrees
Energy at 0K	-418.439090
Energy at 298.15K	-418.443546
HF Energy	-418.439090
Nuclear repulsion energy	65.333396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2421	2345	72.27
2	A₁	1259	1219	164.53
3	A₁	1149	1113	0.25
4	E	2403	2326	102.19
4	E	2403	2326	102.22
5	E	1129	1093	26.43
5	E	1129	1093	26.43
6	E	837	810	23.29
6	E	837	810	23.26

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.383
O2	0.000	0.000	-1.105
H3	0.000	1.261	1.029
H4	-1.092	-0.630	1.029
H5	1.092	-0.630	1.029

	P1	O2	H3	H4	H5
P1		1.4882	1.4165	1.4165	1.4165
O2	1.4882		2.4784	2.4784	2.4784
H3	1.4165	2.4784		2.1837	2.1837
H4	1.4165	2.4784	2.1837		2.1837
H5	1.4165	2.4784	2.1837	2.1837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.115	O2	P1	H4	117.115
O2	P1	H5	117.115	H3	P1	H4	100.859
H3	P1	H5	100.859	H4	P1	H5	100.859

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

using model chemistry: TPSSh/cc-pVTZ

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	0.546
2	O	-0.485
3	H	-0.020
4	H	-0.020
5	H	-0.020

	x	y	z	Total
	0.000	0.000	4.163	4.163
CHELPG
AIM
ESP

<r²>	32.399
(<r²>)^1/2	5.692

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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