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	hartrees
Energy at 0K	-418.322951
Energy at 298.15K	-418.327419
HF Energy	-418.322951
Nuclear repulsion energy	65.283054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2429	2313	94.61
2	A₁	1276	1215	256.93
3	A₁	1175	1119	0.01
4	E	2409	2294	119.66
4	E	2409	2294	119.62
5	E	1140	1086	36.95
5	E	1140	1086	37.01
6	E	855	814	27.27
6	E	855	814	27.16

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.383
O2	0.000	0.000	-1.103
H3	0.000	1.261	1.025
H4	-1.092	-0.631	1.025
H5	1.092	-0.631	1.025

	P1	O2	H3	H4	H5
P1		1.4854	1.4153	1.4153	1.4153
O2	1.4854		2.4735	2.4735	2.4735
H3	1.4153	2.4735		2.1842	2.1842
H4	1.4153	2.4735	2.1842		2.1842
H5	1.4153	2.4735	2.1842	2.1842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.000	O2	P1	H4	117.000
O2	P1	H5	117.000	H3	P1	H4	101.002
H3	P1	H5	101.002	H4	P1	H5	101.002

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

using model chemistry: wB97X-D/6-31+G**

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	0.793
2	O	-0.686
3	H	-0.036
4	H	-0.036
5	H	-0.036

	x	y	z	Total
	0.000	0.000	4.154	4.154
CHELPG
AIM
ESP

	x	y	z
x	3.397	0.000	0.000
y	0.000	3.396	-0.001
z	0.000	-0.001	4.458

<r²>	32.645
(<r²>)^1/2	5.714

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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