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	hartrees
Energy at 0K	-418.399781
Energy at 298.15K	-418.404230
HF Energy	-418.399781
Nuclear repulsion energy	65.125136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2426	2321	81.78
2	A₁	1251	1197	210.24
3	A₁	1149	1100	1.62
4	E	2410	2306	113.12
4	E	2410	2306	113.14
5	E	1121	1072	30.03
5	E	1121	1072	30.03
6	E	830	795	29.15
6	E	830	795	29.13

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.385
O2	0.000	0.000	-1.109
H3	0.000	1.261	1.034
H4	-1.092	-0.631	1.034
H5	1.092	-0.631	1.034

	P1	O2	H3	H4	H5
P1		1.4939	1.4188	1.4188	1.4188
O2	1.4939		2.4870	2.4870	2.4870
H3	1.4188	2.4870		2.1849	2.1849
H4	1.4188	2.4870	2.1849		2.1849
H5	1.4188	2.4870	2.1849	2.1849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.240	O2	P1	H4	117.240
O2	P1	H5	117.240	H3	P1	H4	100.704
H3	P1	H5	100.704	H4	P1	H5	100.704

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

using model chemistry: B1B95/TZVP

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	0.542
2	O	-0.522
3	H	-0.007
4	H	-0.007
5	H	-0.007

	x	y	z	Total
	0.000	0.000	3.919	3.919
CHELPG
AIM
ESP

<r²>	32.664
(<r²>)^1/2	5.715

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

using model chemistry: B1B95/TZVP

States and conformations

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