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	hartrees
Energy at 0K	-418.456508
Energy at 298.15K	-418.460966
HF Energy	-418.456508
Nuclear repulsion energy	65.629452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2405	2330	72.11
2	A₁	1260	1220	171.98
3	A₁	1151	1116	0.77
4	E	2388	2314	89.53
4	E	2388	2314	89.55
5	E	1124	1089	25.67
5	E	1124	1089	25.67
6	E	844	818	25.12
6	E	844	818	25.12

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.382
O2	0.000	0.000	-1.098
H3	0.000	1.262	1.020
H4	-1.093	-0.631	1.020
H5	1.093	-0.631	1.020

	P1	O2	H3	H4	H5
P1		1.4799	1.4139	1.4139	1.4139
O2	1.4799		2.4655	2.4655	2.4655
H3	1.4139	2.4655		2.1850	2.1850
H4	1.4139	2.4655	2.1850		2.1850
H5	1.4139	2.4655	2.1850	2.1850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	116.845	O2	P1	H4	116.845
O2	P1	H5	116.845	H3	P1	H4	101.193
H3	P1	H5	101.193	H4	P1	H5	101.193

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

using model chemistry: B3LYP/cc-pVQZ

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	0.685
2	O	-0.595
3	H	-0.030
4	H	-0.030
5	H	-0.030

	x	y	z	Total
	0.000	0.000	3.651	3.651
CHELPG
AIM
ESP

<r²>	32.382
(<r²>)^1/2	5.691

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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