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	hartrees
Energy at 0K	-417.126600
Energy at 298.15K	-417.131101
HF Energy	-417.126600
Nuclear repulsion energy	65.493148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2334	2334	64.07
2	A₁	1246	1246	136.57
3	A₁	1094	1094	7.21
4	E	2323	2323	60.10
4	E	2323	2323	60.10
5	E	1059	1059	15.30
5	E	1059	1059	15.30
6	E	800	800	17.05
6	E	800	800	17.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.380
O2	0.000	0.000	-1.098
H3	0.000	1.271	1.029
H4	-1.100	-0.635	1.029
H5	1.100	-0.635	1.029

	P1	O2	H3	H4	H5
P1		1.4783	1.4268	1.4268	1.4268
O2	1.4783		2.4779	2.4779	2.4779
H3	1.4268	2.4779		2.2008	2.2008
H4	1.4268	2.4779	2.2008		2.2008
H5	1.4268	2.4779	2.2008	2.2008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.059	O2	P1	H4	117.059
O2	P1	H5	117.059	H3	P1	H4	100.928
H3	P1	H5	100.928	H4	P1	H5	100.928

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

using model chemistry: LSDA/aug-cc-pV(T+d)Z

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	0.560
2	O	-0.753
3	H	0.064
4	H	0.064
5	H	0.064

	x	y	z	Total
	0.000	0.000	3.521	3.521
CHELPG
AIM
ESP

	x	y	z
x	4.452	0.000	0.000
y	0.000	4.452	-0.000
z	0.000	-0.000	5.292

<r²>	32.518
(<r²>)^1/2	5.702

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

using model chemistry: LSDA/aug-cc-pV(T+d)Z

States and conformations

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