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	hartrees
Energy at 0K	-418.202757
Energy at 298.15K	-418.207201
HF Energy	-418.202757
Nuclear repulsion energy	64.929126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2412	2315	81.92
2	A₁	1242	1192	206.56
3	A₁	1143	1098	0.97
4	E	2396	2300	112.30
4	E	2396	2300	112.32
5	E	1115	1070	28.98
5	E	1115	1070	28.98
6	E	827	794	28.29
6	E	827	794	28.29

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.386
O2	0.000	0.000	-1.112
H3	0.000	1.266	1.037
H4	-1.097	-0.633	1.037
H5	1.097	-0.633	1.037

	P1	O2	H3	H4	H5
P1		1.4979	1.4241	1.4241	1.4241
O2	1.4979		2.4947	2.4947	2.4947
H3	1.4241	2.4947		2.1933	2.1933
H4	1.4241	2.4947	2.1933		2.1933
H5	1.4241	2.4947	2.1933	2.1933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.227	O2	P1	H4	117.227
O2	P1	H5	117.227	H3	P1	H4	100.721
H3	P1	H5	100.721	H4	P1	H5	100.721

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

using model chemistry: HSEh1PBE/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	0.527
2	O	-0.520
3	H	-0.002
4	H	-0.002
5	H	-0.002

	x	y	z	Total
	0.000	0.000	3.953	3.953
CHELPG
AIM
ESP

<r²>	32.825
(<r²>)^1/2	5.729

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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