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	hartrees
Energy at 0K	-418.290846
Energy at 298.15K	-418.295294
HF Energy	-418.290846
Nuclear repulsion energy	65.062444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2434	2337	99.84
2	A₁	1256	1206	233.65
3	A₁	1153	1107	0.01
4	E	2417	2320	124.81
4	E	2417	2320	124.82
5	E	1121	1076	34.10
5	E	1121	1076	34.10
6	E	837	804	23.89
6	E	837	804	23.90

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.386
O2	0.000	0.000	-1.110
H3	0.000	1.263	1.033
H4	-1.094	-0.631	1.033
H5	1.094	-0.631	1.033

	P1	O2	H3	H4	H5
P1		1.4960	1.4189	1.4189	1.4189
O2	1.4960		2.4874	2.4874	2.4874
H3	1.4189	2.4874		2.1873	2.1873
H4	1.4189	2.4874	2.1873		2.1873
H5	1.4189	2.4874	2.1873	2.1873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.130	O2	P1	H4	117.130
O2	P1	H5	117.130	H3	P1	H4	100.841
H3	P1	H5	100.841	H4	P1	H5	100.841

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

using model chemistry: B3PW91/6-31+G**

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	0.742
2	O	-0.665
3	H	-0.025
4	H	-0.025
5	H	-0.025

	x	y	z	Total
	0.000	0.000	4.034	4.034
CHELPG
AIM
ESP

<r²>	32.799
(<r²>)^1/2	5.727

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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