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	hartrees
Energy at 0K	-418.318924
Energy at 298.15K	-418.323345
HF Energy	-418.318924
Nuclear repulsion energy	64.646329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2356	2315	119.33
2	A₁	1225	1204	212.83
3	A₁	1117	1098	1.85
4	E	2334	2294	147.38
4	E	2334	2294	147.37
5	E	1095	1076	31.62
5	E	1095	1076	31.61
6	E	815	800	19.48
6	E	814	800	19.46

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.388
O2	0.000	0.000	-1.118
H3	0.000	1.269	1.042
H4	-1.099	-0.634	1.042
H5	1.099	-0.634	1.042

	P1	O2	H3	H4	H5
P1		1.5057	1.4275	1.4275	1.4275
O2	1.5057		2.5052	2.5052	2.5052
H3	1.4275	2.5052		2.1973	2.1973
H4	1.4275	2.5052	2.1973		2.1973
H5	1.4275	2.5052	2.1973	2.1973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.226	O2	P1	H4	117.226
O2	P1	H5	117.226	H3	P1	H4	100.722
H3	P1	H5	100.722	H4	P1	H5	100.722

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

using model chemistry: B97D3/6-31+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	0.709
2	O	-0.646
3	H	-0.021
4	H	-0.021
5	H	-0.021

	x	y	z	Total
	0.000	0.000	3.878	3.878
CHELPG
AIM
ESP

	x	y	z
x	3.585	0.000	0.000
y	0.000	3.585	-0.000
z	0.000	-0.000	4.846

<r²>	33.110
(<r²>)^1/2	5.754

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

using model chemistry: B97D3/6-31+G**

States and conformations

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