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	hartrees
Energy at 0K	-418.367238
Energy at 298.15K	-418.371698
HF Energy	-418.367238
Nuclear repulsion energy	65.093602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2393	2285	80.14
2	A₁	1260	1204	226.22
3	A₁	1162	1110	1.16
4	E	2373	2266	109.62
4	E	2373	2266	109.58
5	E	1134	1083	31.47
5	E	1134	1083	31.50
6	E	841	803	31.29
6	E	841	803	31.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.383
O2	0.000	0.000	-1.105
H3	0.000	1.265	1.031
H4	-1.095	-0.632	1.031
H5	1.095	-0.632	1.031

	P1	O2	H3	H4	H5
P1		1.4885	1.4209	1.4209	1.4209
O2	1.4885		2.4824	2.4824	2.4824
H3	1.4209	2.4824		2.1905	2.1905
H4	1.4209	2.4824	2.1905		2.1906
H5	1.4209	2.4824	2.1905	2.1906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.117	O2	P1	H4	117.117
O2	P1	H5	117.117	H3	P1	H4	100.857
H3	P1	H5	100.857	H4	P1	H5	100.857

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

using model chemistry: wB97X-D/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	0.575
2	O	-0.531
3	H	-0.015
4	H	-0.015
5	H	-0.015

	x	y	z	Total
	0.000	0.000	4.020	4.020
CHELPG
AIM
ESP

	x	y	z
x	3.384	0.000	0.000
y	0.000	3.384	-0.001
z	0.000	-0.001	4.343

<r²>	32.675
(<r²>)^1/2	5.716

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

using model chemistry: wB97X-D/TZVP

States and conformations

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