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	hartrees
Energy at 0K	-418.375607
Energy at 298.15K	-418.380029
HF Energy	-418.375607
Nuclear repulsion energy	64.474622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2419	2317	76.42
2	A₁	1197	1147	167.12
3	A₁	1109	1062	0.01
4	E	2413	2312	74.92
4	E	2413	2312	74.95
5	E	1099	1052	18.62
5	E	1099	1052	18.62
6	E	809	775	18.83
6	E	809	775	18.85

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.391
O2	0.000	0.000	-1.121
H3	0.000	1.273	1.033
H4	-1.103	-0.637	1.033
H5	1.103	-0.637	1.033

	P1	O2	H3	H4	H5
P1		1.5126	1.4260	1.4260	1.4260
O2	1.5126		2.5025	2.5025	2.5025
H3	1.4260	2.5025		2.2057	2.2057
H4	1.4260	2.5025	2.2057		2.2057
H5	1.4260	2.5025	2.2057	2.2057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	116.741	O2	P1	H4	116.741
O2	P1	H5	116.741	H3	P1	H4	101.321
H3	P1	H5	101.321	H4	P1	H5	101.321

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.204
2	O	-0.726
3	H	0.310
4	H	0.310
5	H	0.310

	x	y	z	Total
	0.000	0.000	3.853	3.853
CHELPG
AIM
ESP

	x	y	z
x	4.209	0.000	0.000
y	0.000	4.209	-0.000
z	0.000	-0.000	5.129

<r²>	33.100
(<r²>)^1/2	5.753

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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