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	hartrees
Energy at 0K	-418.347804
Energy at 298.15K	-418.352245
HF Energy	-418.347804
Nuclear repulsion energy	64.557511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2413	2313	74.18
2	A₁	1244	1192	173.96
3	A₁	1133	1085	0.07
4	E	2394	2294	121.14
4	E	2394	2294	121.16
5	E	1108	1062	31.69
5	E	1108	1062	31.69
6	E	828	794	26.75
6	E	828	794	26.75

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.387
O2	0.000	0.000	-1.120
H3	0.000	1.268	1.050
H4	-1.098	-0.634	1.050
H5	1.098	-0.634	1.050

	P1	O2	H3	H4	H5
P1		1.5069	1.4311	1.4311	1.4311
O2	1.5069		2.5134	2.5134	2.5134
H3	1.4311	2.5134		2.1965	2.1965
H4	1.4311	2.5134	2.1965		2.1965
H5	1.4311	2.5134	2.1965	2.1965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.607	O2	P1	H4	117.607
O2	P1	H5	117.607	H3	P1	H4	100.246
H3	P1	H5	100.246	H4	P1	H5	100.246

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.495
2	O	-0.473
3	H	-0.007
4	H	-0.007
5	H	-0.007

	x	y	z	Total
	0.000	0.000	3.555	3.555
CHELPG
AIM
ESP

<r²>	32.820
(<r²>)^1/2	5.729

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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