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	hartrees
Energy at 0K	-418.448900
Energy at 298.15K	-418.453365
HF Energy	-418.448900
Nuclear repulsion energy	65.768323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2406	2406	69.87
2	A₁	1278	1278	170.28
3	A₁	1160	1160	1.72
4	E	2389	2389	101.13
4	E	2389	2389	101.13
5	E	1126	1126	28.58
5	E	1126	1126	28.58
6	E	848	848	26.83
6	E	848	848	26.83

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.380
O2	0.000	0.000	-1.096
H3	0.000	1.258	1.024
H4	-1.090	-0.629	1.024
H5	1.090	-0.629	1.024

	P1	O2	H3	H4	H5
P1		1.4754	1.4136	1.4136	1.4136
O2	1.4754		2.4648	2.4648	2.4648
H3	1.4136	2.4648		2.1794	2.1794
H4	1.4136	2.4648	2.1794		2.1794
H5	1.4136	2.4648	2.1794	2.1794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.107	O2	P1	H4	117.107
O2	P1	H5	117.107	H3	P1	H4	100.870
H3	P1	H5	100.870	H4	P1	H5	100.870

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

using model chemistry: B3LYPultrafine/cc-pV(T+d)Z

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	0.574
2	O	-0.513
3	H	-0.021
4	H	-0.021
5	H	-0.021

	x	y	z	Total
	0.000	0.000	3.517	3.517
CHELPG
AIM
ESP

<r²>	32.231
(<r²>)^1/2	5.677

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

using model chemistry: B3LYPultrafine/cc-pV(T+d)Z

States and conformations

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