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	hartrees
Energy at 0K	-95.176857
Energy at 298.15K	-95.179684
Nuclear repulsion energy	103.810819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1341	1295	211.89
2	A₁	806	778	40.47
3	A₁	444	428	34.53
4	E	925	893	222.55
4	E	925	893	222.54
5	E	428	413	39.04
5	E	428	413	39.05
6	E	303	293	0.66
6	E	303	293	0.66

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.203
O2	0.000	0.000	1.675
F3	0.000	1.396	-0.527
F4	1.209	-0.698	-0.527
F5	-1.209	-0.698	-0.527

	P1	O2	F3	F4	F5
P1		1.4716	1.5753	1.5753	1.5753
O2	1.4716		2.6072	2.6072	2.6072
F3	1.5753	2.6072		2.4175	2.4175
F4	1.5753	2.6072	2.4175		2.4175
F5	1.5753	2.6072	2.4175	2.4175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O2	P1	F3	117.625	O2	P1	F4	117.625
O2	P1	F5	117.625	F3	P1	F4	100.225
F3	P1	F5	100.225	F4	P1	F5	100.225

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

using model chemistry: B3LYP/CEP-31G*

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	0.733
2	O	-0.308
3	F	-0.142
4	F	-0.142
5	F	-0.142

	x	y	z	Total
	0.000	0.000	-1.596	1.596
CHELPG
AIM
ESP

	x	y	z
x	2.995	0.000	0.000
y	0.000	2.994	-0.000
z	0.000	-0.000	3.654

<r²>	84.198
(<r²>)^1/2	9.176

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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