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	hartrees
Energy at 0K	-716.219444
Energy at 298.15K	-716.222278
Nuclear repulsion energy	274.623783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1358	1317	199.98
2	A₁	813	788	35.01
3	A₁	433	420	33.14
4	E	941	913	208.33
4	E	941	913	208.33
5	E	424	411	41.02
5	E	424	411	41.02
6	E	297	288	0.45
6	E	297	288	0.45

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.165
O2	0.000	0.000	1.635
F3	0.000	1.405	-0.576
F4	1.216	-0.702	-0.576
F5	-1.216	-0.702	-0.576

	P1	O2	F3	F4	F5
P1		1.4702	1.5882	1.5882	1.5882
O2	1.4702		2.6198	2.6198	2.6198
F3	1.5882	2.6198		2.4328	2.4328
F4	1.5882	2.6198	2.4328		2.4328
F5	1.5882	2.6198	2.4328	2.4328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.821	O2	P1	F4	117.821
O2	P1	F5	117.821	F3	P1	F4	99.978
F3	P1	F5	99.978	F4	P1	F5	99.978

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

using model chemistry: B3LYP/cc-pVDZ

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	1.072
2	O	-0.368
3	F	-0.235
4	F	-0.235
5	F	-0.235

	x	y	z	Total
	0.000	0.000	-1.270	1.270
CHELPG
AIM
ESP

	x	y	z
x	2.701	0.000	0.000
y	0.000	2.701	-0.000
z	0.000	-0.000	3.357

<r²>	104.669
(<r²>)^1/2	10.231

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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