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	hartrees
Energy at 0K	-418.420916
Energy at 298.15K	-418.425374
HF Energy	-418.420916
Nuclear repulsion energy	65.647698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2430	2325	67.59
2	A₁	1277	1223	165.47
3	A₁	1152	1102	4.77
4	E	2414	2311	96.51
4	E	2414	2311	96.55
5	E	1120	1072	26.22
5	E	1120	1072	26.22
6	E	841	805	25.90
6	E	841	805	25.93

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.381
O2	0.000	0.000	-1.098
H3	0.000	1.259	1.025
H4	-1.090	-0.629	1.025
H5	1.090	-0.629	1.025

	P1	O2	H3	H4	H5
P1		1.4790	1.4141	1.4141	1.4141
O2	1.4790		2.4686	2.4686	2.4686
H3	1.4141	2.4686		2.1799	2.1799
H4	1.4141	2.4686	2.1799		2.1799
H5	1.4141	2.4686	2.1799	2.1799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.124	O2	P1	H4	117.124
O2	P1	H5	117.124	H3	P1	H4	100.849
H3	P1	H5	100.849	H4	P1	H5	100.849

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

using model chemistry: B1B95/cc-pVTZ

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	0.417
2	O	-0.487
3	H	0.023
4	H	0.023
5	H	0.023

	x	y	z	Total
	0.000	0.000	3.566	3.566
CHELPG
AIM
ESP

<r²>	32.193
(<r²>)^1/2	5.674

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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