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	hartrees
Energy at 0K	-418.128798
Energy at 298.15K	-418.133161
HF Energy	-418.128798
Nuclear repulsion energy	63.573090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2302	2288	88.58
2	A₁	1147	1140	144.24
3	A₁	1057	1050	0.05
4	E	2293	2279	82.26
4	E	2293	2279	82.28
5	E	1045	1038	16.25
5	E	1045	1038	16.25
6	E	765	760	13.07
6	E	765	760	13.07

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.397
O2	0.000	0.000	-1.138
H3	0.000	1.288	1.051
H4	-1.116	-0.644	1.051
H5	1.116	-0.644	1.051

	P1	O2	H3	H4	H5
P1		1.5344	1.4453	1.4453	1.4453
O2	1.5344		2.5403	2.5403	2.5403
H3	1.4453	2.5403		2.2316	2.2316
H4	1.4453	2.5403	2.2316		2.2316
H5	1.4453	2.5403	2.2316	2.2316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	116.945	O2	P1	H4	116.945
O2	P1	H5	116.945	H3	P1	H4	101.070
H3	P1	H5	101.070	H4	P1	H5	101.070

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-0.238
2	O	-0.665
3	H	0.301
4	H	0.301
5	H	0.301

	x	y	z	Total
	0.000	0.000	3.658	3.658
CHELPG
AIM
ESP

<r²>	33.853
(<r²>)^1/2	5.818

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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