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	hartrees
Energy at 0K	-712.165275
Energy at 298.15K	-712.167829
HF Energy	-712.165275
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1256	1234	101.75
2	A₁	750	737	21.30
3	A₁	388	382	32.45
4	E	923	907	126.24
4	E	923	907	126.24
5	E	364	358	36.25
5	E	364	358	36.25
6	E	267	262	0.04
6	E	267	262	0.04

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.164
O2	0.000	0.000	1.704
F3	0.000	1.447	-0.596
F4	1.253	-0.723	-0.596
F5	-1.253	-0.723	-0.596

	P1	O2	F3	F4	F5
P1		1.5395	1.6342	1.6342	1.6342
O2	1.5395		2.7168	2.7168	2.7168
F3	1.6342	2.7168		2.5059	2.5059
F4	1.6342	2.7168	2.5059		2.5059
F5	1.6342	2.7168	2.5059	2.5059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.497	O2	P1	F4	117.497
O2	P1	F5	117.497	F3	P1	F4	100.384
F3	P1	F5	100.384	F4	P1	F5	100.384

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

using model chemistry: B97D3/3-21G

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	1.531
2	O	-0.562
3	F	-0.323
4	F	-0.323
5	F	-0.323

	x	y	z	Total
	0.000	0.000	-1.061	1.061
CHELPG
AIM
ESP

	x	y	z
x	2.581	0.000	0.000
y	0.000	2.582	-0.000
z	0.000	-0.000	3.504

<r²>	110.891
(<r²>)^1/2	10.530

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

using model chemistry: B97D3/3-21G

States and conformations

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