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	hartrees
Energy at 0K	-716.243291
Energy at 298.15K	-716.246279
Nuclear repulsion energy	281.012220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1435	1370	246.05
2	A₁	850	811	44.58
3	A₁	465	443	38.23
4	E	972	928	246.92
4	E	972	928	246.92
5	E	453	432	47.34
5	E	453	432	47.33
6	E	321	306	0.42
6	E	321	306	0.42

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.153
O2	0.000	0.000	1.595
F3	0.000	1.377	-0.558
F4	1.192	-0.688	-0.558
F5	-1.192	-0.688	-0.558

	P1	O2	F3	F4	F5
P1		1.4421	1.5494	1.5494	1.5494
O2	1.4421		2.5556	2.5556	2.5556
F3	1.5494	2.5556		2.3844	2.3844
F4	1.5494	2.5556	2.3844		2.3844
F5	1.5494	2.5556	2.3844	2.3844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.315	O2	P1	F4	117.315
O2	P1	F5	117.315	F3	P1	F4	100.611
F3	P1	F5	100.611	F4	P1	F5	100.611

All results from a given calculation for F₃PO (Phosphoryl fluoride)

using model chemistry: mPW1PW91/6-311G*

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	1.407
2	O	-0.499
3	F	-0.303
4	F	-0.303
5	F	-0.303

	x	y	z	Total
	0.000	0.000	-1.537	1.537
CHELPG
AIM
ESP

<r²>	101.276
(<r²>)^1/2	10.064

All results from a given calculation for F3PO (Phosphoryl fluoride)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for F₃PO (Phosphoryl fluoride)