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	hartrees
Energy at 0K	-716.110122
Energy at 298.15K	-716.113087
HF Energy	-716.110122
Nuclear repulsion energy	279.509929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1414	1347	254.72
2	A₁	839	800	47.10
3	A₁	457	435	35.36
4	E	963	917	253.31
4	E	963	917	253.26
5	E	449	428	46.09
5	E	449	428	46.07
6	E	315	300	0.31
6	E	315	300	0.31

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.155
O2	0.000	0.000	1.606
F3	0.000	1.383	-0.562
F4	1.198	-0.692	-0.562
F5	-1.198	-0.692	-0.562

	P1	O2	F3	F4	F5
P1		1.4514	1.5580	1.5580	1.5580
O2	1.4514		2.5718	2.5718	2.5718
F3	1.5580	2.5718		2.3961	2.3961
F4	1.5580	2.5718	2.3961		2.3961
F5	1.5580	2.5718	2.3961	2.3961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.387	O2	P1	F4	117.387
O2	P1	F5	117.387	F3	P1	F4	100.521
F3	P1	F5	100.521	F4	P1	F5	100.521

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

using model chemistry: wB97X-D/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	2.051
2	O	-0.638
3	F	-0.471
4	F	-0.471
5	F	-0.471

	x	y	z	Total
	0.000	0.000	-1.646	1.646
CHELPG
AIM
ESP

	x	y	z
x	3.295	0.000	0.000
y	0.000	3.296	-0.000
z	0.000	-0.000	4.013

<r²>	102.178
(<r²>)^1/2	10.108

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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