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	hartrees
Energy at 0K	-418.416881
Energy at 298.15K	-418.421324
HF Energy	-418.416881
Nuclear repulsion energy	64.800458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2392	2309	87.30
2	A₁	1234	1191	209.14
3	A₁	1139	1099	0.66
4	E	2373	2291	123.19
4	E	2373	2291	123.19
5	E	1118	1080	31.22
5	E	1118	1080	31.22
6	E	826	798	28.45
6	E	826	798	28.45

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.387
O2	0.000	0.000	-1.115
H3	0.000	1.266	1.038
H4	-1.096	-0.633	1.038
H5	1.096	-0.633	1.038

	P1	O2	H3	H4	H5
P1		1.5026	1.4233	1.4233	1.4233
O2	1.5026		2.4978	2.4978	2.4978
H3	1.4233	2.4978		2.1927	2.1927
H4	1.4233	2.4978	2.1927		2.1927
H5	1.4233	2.4978	2.1927	2.1927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.199	O2	P1	H4	117.199
O2	P1	H5	117.199	H3	P1	H4	100.755
H3	P1	H5	100.755	H4	P1	H5	100.755

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

using model chemistry: B3LYP/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	0.592
2	O	-0.530
3	H	-0.020
4	H	-0.020
5	H	-0.020

	x	y	z	Total
	0.000	0.000	3.950	3.950
CHELPG
AIM
ESP

<r²>	33.008
(<r²>)^1/2	5.745

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

using model chemistry: B3LYP/TZVP

States and conformations

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