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	hartrees
Energy at 0K	-418.384127
Energy at 298.15K	-418.388601
HF Energy	-418.384127
Nuclear repulsion energy	65.422935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2432	2327	88.91
2	A₁	1282	1227	211.97
3	A₁	1174	1123	0.02
4	E	2409	2304	130.03
4	E	2409	2304	130.03
5	E	1124	1076	37.35
5	E	1124	1076	37.35
6	E	864	827	36.44
6	E	864	827	36.44

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.381
O2	0.000	0.000	-1.103
H3	0.000	1.258	1.038
H4	-1.089	-0.629	1.038
H5	1.089	-0.629	1.038

	P1	O2	H3	H4	H5
P1		1.4836	1.4192	1.4192	1.4192
O2	1.4836		2.4832	2.4832	2.4832
H3	1.4192	2.4832		2.1785	2.1785
H4	1.4192	2.4832	2.1785		2.1785
H5	1.4192	2.4832	2.1785	2.1785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.597	O2	P1	H4	117.597
O2	P1	H5	117.597	H3	P1	H4	100.259
H3	P1	H5	100.259	H4	P1	H5	100.259

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

using model chemistry: mPW1PW91/6-311G**

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	0.718
2	O	-0.583
3	H	-0.045
4	H	-0.045
5	H	-0.045

	x	y	z	Total
	0.000	0.000	3.846	3.846
CHELPG
AIM
ESP

<r²>	32.493
(<r²>)^1/2	5.700

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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