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	hartrees
Energy at 0K	-418.362263
Energy at 298.15K	-418.366728
HF Energy	-418.362263
Nuclear repulsion energy	65.077216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2418	2323	100.55
2	A₁	1289	1238	187.75
3	A₁	1167	1121	1.99
4	E	2393	2299	155.72
4	E	2393	2299	155.72
5	E	1113	1070	45.08
5	E	1113	1070	45.08
6	E	865	831	28.66
6	E	865	831	28.67

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.384
O2	0.000	0.000	-1.111
H3	0.000	1.259	1.042
H4	-1.090	-0.629	1.042
H5	1.090	-0.629	1.042

	P1	O2	H3	H4	H5
P1		1.4944	1.4205	1.4205	1.4205
O2	1.4944		2.4937	2.4937	2.4937
H3	1.4205	2.4937		2.1801	2.1801
H4	1.4205	2.4937	2.1801		2.1801
H5	1.4205	2.4937	2.1801	2.1801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.611	O2	P1	H4	117.611
O2	P1	H5	117.611	H3	P1	H4	100.242
H3	P1	H5	100.242	H4	P1	H5	100.242

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

using model chemistry: B3LYP/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	0.710
2	O	-0.556
3	H	-0.051
4	H	-0.051
5	H	-0.051

	x	y	z	Total
	0.000	0.000	3.609	3.609
CHELPG
AIM
ESP

<r²>	32.569
(<r²>)^1/2	5.707

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

using model chemistry: B3LYP/6-31G**

States and conformations

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