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	hartrees
Energy at 0K	-417.040871
Energy at 298.15K	-417.045257
HF Energy	-417.040871
Nuclear repulsion energy	64.133272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2291	2266	72.43
2	A₁	1213	1200	126.97
3	A₁	1083	1071	4.30
4	E	2271	2246	115.49
4	E	2271	2246	115.50
5	E	1039	1027	23.82
5	E	1039	1027	23.82
6	E	788	780	19.40
6	E	788	780	19.40

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.387
O2	0.000	0.000	-1.126
H3	0.000	1.280	1.067
H4	-1.108	-0.640	1.067
H5	1.108	-0.640	1.067

	P1	O2	H3	H4	H5
P1		1.5126	1.4490	1.4490	1.4490
O2	1.5126		2.5386	2.5386	2.5386
H3	1.4490	2.5386		2.2164	2.2164
H4	1.4490	2.5386	2.2164		2.2164
H5	1.4490	2.5386	2.2164	2.2164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.981	O2	P1	H4	117.981
O2	P1	H5	117.981	H3	P1	H4	99.777
H3	P1	H5	99.777	H4	P1	H5	99.777

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

using model chemistry: LSDA/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	0.330
2	O	-0.388
3	H	0.019
4	H	0.019
5	H	0.019

	x	y	z	Total
	0.000	0.000	3.310	3.310
CHELPG
AIM
ESP

<r²>	33.186
(<r²>)^1/2	5.761

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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