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	hartrees
Energy at 0K	-716.096754
Energy at 298.15K	-716.099779
HF Energy	-715.733005
Nuclear repulsion energy	281.651686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1410	1353	211.50
2	A₁	855	821	40.00
3	A₁	469	450	33.79
4	E	979	939	220.69
4	E	979	939	220.66
5	E	458	439	40.30
5	E	458	439	40.31
6	E	324	310	0.54
6	E	323	310	0.54

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.153
O2	0.000	0.000	1.602
F3	0.000	1.374	-0.560
F4	1.190	-0.687	-0.560
F5	-1.190	-0.687	-0.560

	P1	O2	F3	F4	F5
P1		1.4498	1.5475	1.5475	1.5475
O2	1.4498		2.5615	2.5615	2.5615
F3	1.5475	2.5615		2.3796	2.3796
F4	1.5475	2.5615	2.3796		2.3796
F5	1.5475	2.5615	2.3796	2.3796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.398	O2	P1	F4	117.398
O2	P1	F5	117.398	F3	P1	F4	100.508
F3	P1	F5	100.508	F4	P1	F5	100.508

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

using model chemistry: B2PLYP/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	1.166
2	O	-0.459
3	F	-0.236
4	F	-0.236
5	F	-0.236

<r²>	100.727
(<r²>)^1/2	10.036

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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