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	hartrees
Energy at 0K	-418.373912
Energy at 298.15K	-418.378475
HF Energy	-418.373912
Nuclear repulsion energy	65.951197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2453	2453	61.27
2	A₁	1287	1287	189.09
3	A₁	1174	1174	1.81
4	E	2444	2444	63.40
4	E	2444	2444	63.75
5	E	1148	1148	21.77
5	E	1148	1148	21.61
6	E	869	869	25.89
6	E	869	869	25.43

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.381
O2	0.000	0.000	-1.093
H3	0.000	1.257	1.011
H4	-1.088	-0.628	1.011
H5	1.088	-0.628	1.011

	P1	O2	H3	H4	H5
P1		1.4734	1.4058	1.4058	1.4058
O2	1.4734		2.4502	2.4502	2.4502
H3	1.4058	2.4502		2.1767	2.1767
H4	1.4058	2.4502	2.1767		2.1767
H5	1.4058	2.4502	2.1767	2.1767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	H3	116.623	O2	P1	H4	116.623
O2	P1	H5	116.623	H3	P1	H4	101.466
H3	P1	H5	101.466	H4	P1	H5	101.466

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

using model chemistry: M06-2X/aug-cc-pV(T+d)Z

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	0.423
2	O	-0.781
3	H	0.119
4	H	0.119
5	H	0.119

	x	y	z	Total
	0.000	0.000	3.854	3.854
CHELPG
AIM
ESP

	x	y	z
x	4.017	0.000	0.000
y	0.000	3.990	-0.006
z	0.000	-0.006	4.702

<r²>	32.148
(<r²>)^1/2	5.670

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

using model chemistry: M06-2X/aug-cc-pV(T+d)Z

States and conformations

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