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	hartrees
Energy at 0K	-716.188640
Energy at 298.15K	-716.191441
HF Energy	-716.188640
Nuclear repulsion energy	275.889991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1339	1320	228.62
2	A₁	786	775	47.97
3	A₁	436	430	31.69
4	E	898	885	239.23
4	E	898	885	239.21
5	E	421	414	36.89
5	E	421	414	36.89
6	E	296	292	0.99
6	E	296	292	1.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.159
O2	0.000	0.000	1.628
F3	0.000	1.400	-0.571
F4	1.212	-0.700	-0.571
F5	-1.212	-0.700	-0.571

	P1	O2	F3	F4	F5
P1		1.4685	1.5787	1.5787	1.5787
O2	1.4685		2.6066	2.6066	2.6066
F3	1.5787	2.6066		2.4242	2.4242
F4	1.5787	2.6066	2.4242		2.4242
F5	1.5787	2.6066	2.4242	2.4242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.558	O2	P1	F4	117.558
O2	P1	F5	117.558	F3	P1	F4	100.308
F3	P1	F5	100.308	F4	P1	F5	100.308

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

using model chemistry: B97D3/TZVP

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	0.960
2	O	-0.361
3	F	-0.200
4	F	-0.200
5	F	-0.200

	x	y	z	Total
	0.000	0.000	-1.422	1.422
CHELPG
AIM
ESP

	x	y	z
x	3.119	0.000	0.000
y	0.000	3.119	-0.000
z	0.000	-0.000	3.944

<r²>	104.302
(<r²>)^1/2	10.213

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

using model chemistry: B97D3/TZVP

States and conformations

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