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	hartrees
Energy at 0K	-418.228385
Energy at 298.15K	-418.232834
HF Energy	-418.228385
Nuclear repulsion energy	65.407686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2417	2324	71.37
2	A₁	1251	1203	168.28
3	A₁	1139	1095	2.84
4	E	2405	2313	73.57
4	E	2405	2313	73.58
5	E	1114	1072	19.88
5	E	1114	1072	19.88
6	E	833	801	21.84
6	E	833	801	21.83

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.383
O2	0.000	0.000	-1.102
H3	0.000	1.266	1.023
H4	-1.096	-0.633	1.023
H5	1.096	-0.633	1.023

	P1	O2	H3	H4	H5
P1		1.4850	1.4184	1.4184	1.4184
O2	1.4850		2.4735	2.4735	2.4735
H3	1.4184	2.4735		2.1924	2.1924
H4	1.4184	2.4735	2.1924		2.1924
H5	1.4184	2.4735	2.1924	2.1924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	116.827	O2	P1	H4	116.827
O2	P1	H5	116.827	H3	P1	H4	101.216
H3	P1	H5	101.216	H4	P1	H5	101.216

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

using model chemistry: HSEh1PBE/aug-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	0.586
2	O	-0.772
3	H	0.062
4	H	0.062
5	H	0.062

	x	y	z	Total
	0.000	0.000	3.724	3.724
CHELPG
AIM
ESP

	x	y	z
x	4.227	0.000	0.000
y	0.000	4.227	-0.000
z	0.000	-0.000	5.011

<r²>	32.497
(<r²>)^1/2	5.701

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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