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	hartrees
Energy at 0K	-418.389312
Energy at 298.15K	-418.393789
HF Energy	-418.389312
Nuclear repulsion energy	65.604073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2434	2334	90.51
2	A₁	1302	1249	231.04
3	A₁	1182	1133	0.04
4	E	2411	2311	142.45
4	E	2411	2311	142.48
5	E	1140	1092	39.96
5	E	1140	1092	39.96
6	E	868	832	38.58
6	E	868	832	38.60

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.379
O2	0.000	0.000	-1.100
H3	0.000	1.253	1.038
H4	-1.085	-0.626	1.038
H5	1.085	-0.626	1.038

	P1	O2	H3	H4	H5
P1		1.4796	1.4151	1.4151	1.4151
O2	1.4796		2.4778	2.4778	2.4778
H3	1.4151	2.4778		2.1696	2.1696
H4	1.4151	2.4778	2.1696		2.1696
H5	1.4151	2.4778	2.1696	2.1696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.725	O2	P1	H4	117.725
O2	P1	H5	117.725	H3	P1	H4	100.098
H3	P1	H5	100.098	H4	P1	H5	100.098

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

using model chemistry: B1B95/6-311G*

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	0.519
2	O	-0.573
3	H	0.018
4	H	0.018
5	H	0.018

	x	y	z	Total
	0.000	0.000	3.785	3.785
CHELPG
AIM
ESP

<r²>	32.401
(<r²>)^1/2	5.692

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

using model chemistry: B1B95/6-311G*

States and conformations

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