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	hartrees
Energy at 0K	-413.353872
Energy at 298.15K	-413.358083
HF Energy	-413.353872
Nuclear repulsion energy	62.662612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2613	2307	111.68
2	A₁	1341	1184	138.40
3	A₁	1017	898	6.27
4	E	2560	2260	121.31
4	E	2560	2260	121.33
5	E	1245	1100	34.18
5	E	1245	1100	34.19
6	E	674	595	17.18
6	E	674	595	17.18

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.403
O2	0.000	0.000	-1.171
H3	0.000	1.243	1.107
H4	-1.076	-0.621	1.107
H5	1.076	-0.621	1.107

	P1	O2	H3	H4	H5
P1		1.5734	1.4284	1.4284	1.4284
O2	1.5734		2.5947	2.5947	2.5947
H3	1.4284	2.5947		2.1523	2.1523
H4	1.4284	2.5947	2.1523		2.1523
H5	1.4284	2.5947	2.1523	2.1523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	119.544	O2	P1	H4	119.544
O2	P1	H5	119.544	H3	P1	H4	97.776
H3	P1	H5	97.776	H4	P1	H5	97.776

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

using model chemistry: B1B95/STO-3G

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	0.652
2	O	-0.429
3	H	-0.074
4	H	-0.074
5	H	-0.074

	x	y	z	Total
	0.000	0.000	2.744	2.744
CHELPG
AIM
ESP

<r²>	33.203
(<r²>)^1/2	5.762

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

using model chemistry: B1B95/STO-3G

States and conformations

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