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	hartrees
Energy at 0K	-418.214822
Energy at 298.15K	-418.219099
HF Energy	-418.214822
Nuclear repulsion energy	60.592985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2148	2132	157.36
2	A₁	1133	1125	109.42
3	A₁	908	901	15.93
4	E	2115	2099	226.13
4	E	2115	2099	226.15
5	E	1013	1006	35.61
5	E	1013	1006	35.60
6	E	721	716	6.96
6	E	721	716	6.96

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.426
O2	0.000	0.000	-1.211
H3	0.000	1.298	1.098
H4	-1.124	-0.649	1.098
H5	1.124	-0.649	1.098

	P1	O2	H3	H4	H5
P1		1.6366	1.4618	1.4618	1.4618
O2	1.6366		2.6486	2.6486	2.6486
H3	1.4618	2.6486		2.2484	2.2484
H4	1.4618	2.6486	2.2484		2.2484
H5	1.4618	2.6486	2.2484	2.2484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.373	O2	P1	H4	117.373
O2	P1	H5	117.373	H3	P1	H4	100.539
H3	P1	H5	100.539	H4	P1	H5	100.539

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

using model chemistry: BLYP/6-31G

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	0.645
2	O	-0.569
3	H	-0.025
4	H	-0.025
5	H	-0.025

	x	y	z	Total
	0.000	0.000	4.138	4.138
CHELPG
AIM
ESP

<r²>	36.252
(<r²>)^1/2	6.021

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

using model chemistry: BLYP/6-31G

States and conformations

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