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	hartrees
Energy at 0K	-418.357718
Energy at 298.15K	-418.362181
HF Energy	-418.357718
Nuclear repulsion energy	65.091649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2440	2344	108.69
2	A₁	1295	1244	196.59
3	A₁	1168	1122	2.06
4	E	2417	2321	168.83
4	E	2417	2321	168.83
5	E	1121	1077	46.47
5	E	1121	1077	46.47
6	E	865	831	29.78
6	E	865	831	29.78

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.384
O2	0.000	0.000	-1.110
H3	0.000	1.258	1.043
H4	-1.089	-0.629	1.043
H5	1.089	-0.629	1.043

	P1	O2	H3	H4	H5
P1		1.4941	1.4201	1.4201	1.4201
O2	1.4941		2.4939	2.4939	2.4939
H3	1.4201	2.4939		2.1785	2.1785
H4	1.4201	2.4939	2.1785		2.1785
H5	1.4201	2.4939	2.1785	2.1785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.667	O2	P1	H4	117.667
O2	P1	H5	117.667	H3	P1	H4	100.172
H3	P1	H5	100.172	H4	P1	H5	100.172

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

using model chemistry: B3LYP/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	0.607
2	O	-0.552
3	H	-0.018
4	H	-0.018
5	H	-0.018

	x	y	z	Total
	0.000	0.000	3.600	3.600
CHELPG
AIM
ESP

<r²>	32.585
(<r²>)^1/2	5.708

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

using model chemistry: B3LYP/6-31G*

States and conformations

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