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	hartrees
Energy at 0K	-418.336438
Energy at 298.15K	-418.340909
HF Energy	-418.336438
Nuclear repulsion energy	65.281791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2456	2337	99.07
2	A₁	1297	1234	195.99
3	A₁	1180	1123	0.16
4	E	2433	2315	149.96
4	E	2433	2315	149.97
5	E	1119	1064	44.45
5	E	1119	1064	44.45
6	E	869	827	29.95
6	E	869	827	29.95

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.382
O2	0.000	0.000	-1.107
H3	0.000	1.256	1.039
H4	-1.088	-0.628	1.039
H5	1.088	-0.628	1.039

	P1	O2	H3	H4	H5
P1		1.4892	1.4172	1.4172	1.4172
O2	1.4892		2.4862	2.4862	2.4862
H3	1.4172	2.4862		2.1755	2.1755
H4	1.4172	2.4862	2.1755		2.1755
H5	1.4172	2.4862	2.1755	2.1755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	117.594	O2	P1	H4	117.594
O2	P1	H5	117.594	H3	P1	H4	100.263
H3	P1	H5	100.263	H4	P1	H5	100.263

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

using model chemistry: mPW1PW91/6-31G**

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	0.700
2	O	-0.568
3	H	-0.044
4	H	-0.044
5	H	-0.044

	x	y	z	Total
	0.000	0.000	3.664	3.664
CHELPG
AIM
ESP

<r²>	32.384
(<r²>)^1/2	5.691

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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