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	hartrees
Energy at 0K	-418.243607
Energy at 298.15K	-418.247922
HF Energy	-418.243607
Nuclear repulsion energy	61.149384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2269	2182	135.98
2	A₁	1166	1121	120.95
3	A₁	925	890	18.45
4	E	2245	2160	195.29
4	E	2245	2160	195.30
5	E	1055	1015	39.52
5	E	1055	1015	39.51
6	E	741	713	9.27
6	E	741	713	9.26

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.424
O2	0.000	0.000	-1.200
H3	0.000	1.286	1.081
H4	-1.113	-0.643	1.081
H5	1.113	-0.643	1.081

	P1	O2	H3	H4	H5
P1		1.6245	1.4435	1.4435	1.4435
O2	1.6245		2.6183	2.6183	2.6183
H3	1.4435	2.6183		2.2267	2.2267
H4	1.4435	2.6183	2.2267		2.2267
H5	1.4435	2.6183	2.2267	2.2267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.051	O2	P1	H4	117.051
O2	P1	H5	117.051	H3	P1	H4	100.939
H3	P1	H5	100.939	H4	P1	H5	100.939

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

using model chemistry: B3LYP/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	0.722
2	O	-0.631
3	H	-0.030
4	H	-0.030
5	H	-0.030

	x	y	z	Total
	0.000	0.000	4.546	4.546
CHELPG
AIM
ESP

<r²>	35.798
(<r²>)^1/2	5.983

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

using model chemistry: B3LYP/6-31G

States and conformations

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