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	hartrees
Energy at 0K	-418.413762
Energy at 298.15K	-418.418274
HF Energy	-418.413762
Nuclear repulsion energy	65.026538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2325	2325	83.76
2	A₁	1211	1211	160.80
3	A₁	1110	1110	0.04
4	E	2310	2310	86.89
4	E	2310	2310	86.90
5	E	1091	1091	21.05
5	E	1091	1091	21.05
6	E	809	809	18.58
6	E	809	809	18.57

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.386
O2	0.000	0.000	-1.110
H3	0.000	1.269	1.031
H4	-1.099	-0.634	1.031
H5	1.099	-0.634	1.031

	P1	O2	H3	H4	H5
P1		1.4951	1.4236	1.4236	1.4236
O2	1.4951		2.4882	2.4882	2.4882
H3	1.4236	2.4882		2.1979	2.1979
H4	1.4236	2.4882	2.1979		2.1979
H5	1.4236	2.4882	2.1979	2.1979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	116.952	O2	P1	H4	116.952
O2	P1	H5	116.952	H3	P1	H4	101.061
H3	P1	H5	101.061	H4	P1	H5	101.061

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

using model chemistry: BLYP/aug-cc-pV(T+d)Z

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	0.865
2	O	-0.802
3	H	-0.021
4	H	-0.021
5	H	-0.021

	x	y	z	Total
	0.000	0.000	3.526	3.526
CHELPG
AIM
ESP

	x	y	z
x	4.443	0.000	0.000
y	0.000	4.442	-0.000
z	0.000	-0.000	5.370

<r²>	32.942
(<r²>)^1/2	5.739

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

using model chemistry: BLYP/aug-cc-pV(T+d)Z

States and conformations

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