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	hartrees
Energy at 0K	-418.283303
Energy at 298.15K	-418.287766
HF Energy	-418.283303
Nuclear repulsion energy	65.140645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2430	2329	102.76
2	A₁	1288	1235	190.17
3	A₁	1170	1122	0.28
4	E	2407	2306	154.47
4	E	2407	2306	154.47
5	E	1110	1064	43.89
5	E	1110	1064	43.89
6	E	863	827	28.65
6	E	863	827	28.65

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.383
O2	0.000	0.000	-1.109
H3	0.000	1.258	1.042
H4	-1.090	-0.629	1.042
H5	1.090	-0.629	1.042

	P1	O2	H3	H4	H5
P1		1.4924	1.4204	1.4204	1.4204
O2	1.4924		2.4923	2.4923	2.4923
H3	1.4204	2.4923		2.1794	2.1794
H4	1.4204	2.4923	2.1794		2.1794
H5	1.4204	2.4923	2.1794	2.1794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.643	O2	P1	H4	117.643
O2	P1	H5	117.643	H3	P1	H4	100.202
H3	P1	H5	100.202	H4	P1	H5	100.202

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

using model chemistry: B3PW91/6-31G**

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	0.693
2	O	-0.559
3	H	-0.045
4	H	-0.045
5	H	-0.045

	x	y	z	Total
	0.000	0.000	3.619	3.619
CHELPG
AIM
ESP

<r²>	32.481
(<r²>)^1/2	5.699

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

using model chemistry: B3PW91/6-31G**

States and conformations

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