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	hartrees
Energy at 0K	-417.042855
Energy at 298.15K	-417.047257
HF Energy	-417.042855
Nuclear repulsion energy	64.767469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2333	2298	91.70
2	A₁	1229	1210	182.68
3	A₁	1112	1095	6.30
4	E	2317	2282	106.45
4	E	2317	2282	106.45
5	E	1061	1046	23.99
5	E	1061	1046	23.99
6	E	800	788	16.50
6	E	800	788	16.49

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.385
O2	0.000	0.000	-1.114
H3	0.000	1.274	1.044
H4	-1.103	-0.637	1.044
H5	1.103	-0.637	1.044

	P1	O2	H3	H4	H5
P1		1.4988	1.4337	1.4337	1.4337
O2	1.4988		2.5051	2.5051	2.5051
H3	1.4337	2.5051		2.2059	2.2059
H4	1.4337	2.5051	2.2059		2.2059
H5	1.4337	2.5051	2.2059	2.2059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.336	O2	P1	H4	117.336
O2	P1	H5	117.336	H3	P1	H4	100.585
H3	P1	H5	100.585	H4	P1	H5	100.585

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

using model chemistry: LSDA/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	0.577
2	O	-0.626
3	H	0.016
4	H	0.016
5	H	0.016

	x	y	z	Total
	0.000	0.000	3.920	3.920
CHELPG
AIM
ESP

	x	y	z
x	3.667	0.000	0.000
y	0.000	3.667	-0.000
z	0.000	-0.000	4.917

<r²>	33.101
(<r²>)^1/2	5.753

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

using model chemistry: LSDA/6-31+G**

States and conformations

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