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	hartrees
Energy at 0K	-716.372098
Energy at 298.15K	-716.375118
HF Energy	-716.372098
Nuclear repulsion energy	282.788750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1433	1373	236.28
2	A₁	865	829	40.76
3	A₁	465	445	32.71
4	E	985	944	222.92
4	E	985	944	223.05
5	E	457	438	40.21
5	E	457	438	40.25
6	E	321	307	0.52
6	E	321	307	0.52

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.153
O2	0.000	0.000	1.597
F3	0.000	1.370	-0.558
F4	1.186	-0.685	-0.558
F5	-1.186	-0.685	-0.558

	P1	O2	F3	F4	F5
P1		1.4442	1.5432	1.5432	1.5432
O2	1.4442		2.5538	2.5538	2.5538
F3	1.5432	2.5538		2.3720	2.3720
F4	1.5432	2.5538	2.3720		2.3720
F5	1.5432	2.5538	2.3720	2.3720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.447	O2	P1	F4	117.447
O2	P1	F5	117.447	F3	P1	F4	100.446
F3	P1	F5	100.446	F4	P1	F5	100.446

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

using model chemistry: B1B95/aug-cc-pVTZ

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	1.859
2	O	-0.589
3	F	-0.423
4	F	-0.423
5	F	-0.423

	x	y	z	Total
	0.000	0.000	-1.783	1.783
CHELPG
AIM
ESP

<r²>	100.012
(<r²>)^1/2	10.001

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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