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	hartrees
Energy at 0K	-418.339782
Energy at 298.15K	-418.344202
HF Energy	-418.339782
Nuclear repulsion energy	64.918143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2301	2288	82.99
2	A₁	1239	1233	133.66
3	A₁	1117	1111	0.27
4	E	2277	2264	113.66
4	E	2277	2264	113.67
5	E	1083	1078	27.71
5	E	1083	1078	27.72
6	E	814	809	19.10
6	E	814	809	19.10

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.383
O2	0.000	0.000	-1.111
H3	0.000	1.269	1.046
H4	-1.099	-0.635	1.046
H5	1.099	-0.635	1.046

	P1	O2	H3	H4	H5
P1		1.4945	1.4318	1.4318	1.4318
O2	1.4945		2.5027	2.5027	2.5027
H3	1.4318	2.5027		2.1987	2.1987
H4	1.4318	2.5027	2.1987		2.1987
H5	1.4318	2.5027	2.1987	2.1987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.554	O2	P1	H4	117.554
O2	P1	H5	117.554	H3	P1	H4	100.313
H3	P1	H5	100.313	H4	P1	H5	100.313

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.090
2	O	-0.238
3	H	0.049
4	H	0.049
5	H	0.049

	x	y	z	Total
	0.000	0.000	3.188	3.188
CHELPG
AIM
ESP

<r²>	32.565
(<r²>)^1/2	5.707

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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