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	hartrees
Energy at 0K	-418.379388
Energy at 298.15K	-418.383791
HF Energy	-418.379388
Nuclear repulsion energy	64.122722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2293	2287	98.88
2	A₁	1194	1191	180.50
3	A₁	1092	1090	3.09
4	E	2272	2267	137.19
4	E	2272	2267	137.21
5	E	1080	1077	28.24
5	E	1080	1077	28.24
6	E	795	793	22.31
6	E	795	793	22.31

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.391
O2	0.000	0.000	-1.128
H3	0.000	1.274	1.053
H4	-1.104	-0.637	1.053
H5	1.104	-0.637	1.053

	P1	O2	H3	H4	H5
P1		1.5195	1.4359	1.4359	1.4359
O2	1.5195		2.5260	2.5260	2.5260
H3	1.4359	2.5260		2.2075	2.2075
H4	1.4359	2.5260	2.2075		2.2075
H5	1.4359	2.5260	2.2075	2.2075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.427	O2	P1	H4	117.427
O2	P1	H5	117.427	H3	P1	H4	100.471
H3	P1	H5	100.471	H4	P1	H5	100.471

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

using model chemistry: BLYP/TZVP

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	0.547
2	O	-0.494
3	H	-0.017
4	H	-0.017
5	H	-0.017

	x	y	z	Total
	0.000	0.000	3.741	3.741
CHELPG
AIM
ESP

<r²>	33.547
(<r²>)^1/2	5.792

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

using model chemistry: BLYP/TZVP

States and conformations

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