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	hartrees
Energy at 0K	-418.389848
Energy at 298.15K	-418.394271
HF Energy	-418.389848
Nuclear repulsion energy	64.974597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2339	2303	89.10
2	A₁	1212	1193	158.90
3	A₁	1112	1095	0.05
4	E	2323	2287	92.35
4	E	2323	2287	92.33
5	E	1091	1074	19.68
5	E	1091	1074	19.68
6	E	811	799	18.27
6	E	811	799	18.30

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.386
O2	0.000	0.000	-1.110
H3	0.000	1.270	1.033
H4	-1.100	-0.635	1.033
H5	1.100	-0.635	1.033

	P1	O2	H3	H4	H5
P1		1.4960	1.4254	1.4254	1.4254
O2	1.4960		2.4911	2.4911	2.4911
H3	1.4254	2.4911		2.1999	2.1999
H4	1.4254	2.4911	2.1999		2.1999
H5	1.4254	2.4911	2.1999	2.1999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	116.996	O2	P1	H4	116.996
O2	P1	H5	116.996	H3	P1	H4	101.007
H3	P1	H5	101.007	H4	P1	H5	101.007

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

using model chemistry: B97D3/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	0.721
2	O	-0.782
3	H	0.020
4	H	0.020
5	H	0.020

	x	y	z	Total
	0.000	0.000	3.549	3.549
CHELPG
AIM
ESP

	x	y	z
x	4.414	0.000	0.000
y	0.000	4.414	-0.000
z	0.000	-0.000	5.328

<r²>	32.817
(<r²>)^1/2	5.729

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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