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	hartrees
Energy at 0K	-418.364786
Energy at 298.15K	-418.369263
HF Energy	-418.364786
Nuclear repulsion energy	65.609231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2455	2346	62.70
2	A₁	1267	1211	186.62
3	A₁	1164	1112	0.61
4	E	2447	2339	64.15
4	E	2447	2339	64.10
5	E	1143	1093	21.18
5	E	1143	1093	20.95
6	E	862	824	24.97
6	E	862	824	24.27

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.383
O2	0.000	0.000	-1.099
H3	0.000	1.260	1.014
H4	-1.091	-0.630	1.014
H5	1.091	-0.630	1.014

	P1	O2	H3	H4	H5
P1		1.4829	1.4091	1.4091	1.4091
O2	1.4829		2.4609	2.4609	2.4609
H3	1.4091	2.4609		2.1823	2.1823
H4	1.4091	2.4609	2.1823		2.1823
H5	1.4091	2.4609	2.1823	2.1823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	116.599	O2	P1	H4	116.599
O2	P1	H5	116.599	H3	P1	H4	101.496
H3	P1	H5	101.496	H4	P1	H5	101.495

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

using model chemistry: M06-2X/aug-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	0.303
2	O	-0.747
3	H	0.148
4	H	0.148
5	H	0.148

	x	y	z	Total
	0.000	0.000	3.934	3.934
CHELPG
AIM
ESP

	x	y	z
x	4.060	0.000	0.000
y	0.000	4.033	-0.005
z	0.000	-0.005	4.781

<r²>	32.378
(<r²>)^1/2	5.690

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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