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	hartrees
Energy at 0K	-418.164166
Energy at 298.15K	-418.168488
HF Energy	-418.164166
Nuclear repulsion energy	61.264211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2288	2191	141.67
2	A₁	1163	1114	119.11
3	A₁	939	900	20.08
4	E	2265	2169	195.18
4	E	2265	2169	195.18
5	E	1056	1011	38.96
5	E	1056	1011	38.95
6	E	744	712	8.98
6	E	744	712	8.98

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.423
O2	0.000	0.000	-1.198
H3	0.000	1.285	1.078
H4	-1.113	-0.642	1.078
H5	1.113	-0.642	1.078

	P1	O2	H3	H4	H5
P1		1.6208	1.4421	1.4421	1.4421
O2	1.6208		2.6136	2.6136	2.6136
H3	1.4421	2.6136		2.2251	2.2251
H4	1.4421	2.6136	2.2251		2.2251
H5	1.4421	2.6136	2.2251	2.2251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.024	O2	P1	H4	117.024
O2	P1	H5	117.024	H3	P1	H4	100.971
H3	P1	H5	100.971	H4	P1	H5	100.971

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

using model chemistry: B3PW91/6-31G

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	0.713
2	O	-0.642
3	H	-0.024
4	H	-0.024
5	H	-0.024

	x	y	z	Total
	0.000	0.000	4.606	4.606
CHELPG
AIM
ESP

<r²>	35.663
(<r²>)^1/2	5.972

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

using model chemistry: B3PW91/6-31G

States and conformations

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