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	hartrees
Energy at 0K	-413.284181
Energy at 298.15K	-413.288381
HF Energy	-413.284181
Nuclear repulsion energy	62.464868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2578	2281	121.66
2	A₁	1335	1182	135.36
3	A₁	1011	894	5.63
4	E	2514	2225	136.72
4	E	2514	2225	136.72
5	E	1233	1091	32.48
5	E	1233	1091	32.48
6	E	668	592	17.18
6	E	668	592	17.18

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.404
O2	0.000	0.000	-1.174
H3	0.000	1.248	1.112
H4	-1.081	-0.624	1.112
H5	1.081	-0.624	1.112

	P1	O2	H3	H4	H5
P1		1.5772	1.4352	1.4352	1.4352
O2	1.5772		2.6043	2.6043	2.6043
H3	1.4352	2.6043		2.1618	2.1618
H4	1.4352	2.6043	2.1618		2.1618
H5	1.4352	2.6043	2.1618	2.1618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	119.585	O2	P1	H4	119.585
O2	P1	H5	119.585	H3	P1	H4	97.723
H3	P1	H5	97.723	H4	P1	H5	97.723

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

using model chemistry: B3PW91/STO-3G

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	0.643
2	O	-0.420
3	H	-0.074
4	H	-0.074
5	H	-0.074

	x	y	z	Total
	0.000	0.000	2.670	2.670
CHELPG
AIM
ESP

<r²>	33.347
(<r²>)^1/2	5.775

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

using model chemistry: B3PW91/STO-3G

States and conformations

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