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	hartrees
Energy at 0K	-418.360912
Energy at 298.15K	-418.365392
HF Energy	-418.360912
Nuclear repulsion energy	65.667209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2452	2342	58.40
2	A₁	1284	1226	183.03
3	A₁	1172	1119	1.51
4	E	2442	2332	82.46
4	E	2441	2332	83.19
5	E	1144	1092	26.18
5	E	1144	1092	26.05
6	E	865	826	28.14
6	E	865	826	27.71

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.382
O2	0.000	0.000	-1.098
H3	0.000	1.258	1.019
H4	-1.089	-0.629	1.019
H5	1.089	-0.629	1.019

	P1	O2	H3	H4	H5
P1		1.4804	1.4100	1.4100	1.4100
O2	1.4804		2.4629	2.4629	2.4629
H3	1.4100	2.4629		2.1788	2.1788
H4	1.4100	2.4629	2.1788		2.1788
H5	1.4100	2.4629	2.1788	2.1788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	116.856	O2	P1	H4	116.856
O2	P1	H5	116.856	H3	P1	H4	101.179
H3	P1	H5	101.179	H4	P1	H5	101.179

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

using model chemistry: M06-2X/cc-pVTZ

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	0.447
2	O	-0.523
3	H	0.025
4	H	0.025
5	H	0.025

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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