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	hartrees
Energy at 0K	-840.648271
Energy at 298.15K
HF Energy	-840.648271
Nuclear repulsion energy	398.627165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	770	770	0.00	16.13	0.00	0.00
2	A₁'	653	653	0.00	1.83	0.73	0.84
3	A₂"	965	965	386.00	0.00	0.75	0.86
4	A₂"	528	528	48.13	0.00	0.75	0.86
5	E'	1000	1000	257.99	0.78	0.75	0.86
5	E'	1000	1000	257.98	0.78	0.75	0.86
6	E'	488	488	37.89	0.53	0.75	0.86
6	E'	488	488	37.89	0.53	0.75	0.86
7	E'	160	160	0.17	0.29	0.75	0.86
7	E'	159	159	0.17	0.29	0.75	0.86
8	E"	462	462	0.00	0.82	0.75	0.86
8	E"	462	462	0.00	0.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.000
F2	0.000	1.579	0.000
F3	1.368	-0.790	0.000
F4	-1.368	-0.790	0.000
F5	0.000	0.000	1.612
F6	0.000	0.000	-1.612

	P1	F2	F3	F4	F5	F6
P1		1.5794	1.5794	1.5794	1.6116	1.6116
F2	1.5794		2.7357	2.7357	2.2565	2.2565
F3	1.5794	2.7357		2.7357	2.2565	2.2565
F4	1.5794	2.7357	2.7357		2.2565	2.2565
F5	1.6116	2.2565	2.2565	2.2565		3.2231
F6	1.6116	2.2565	2.2565	2.2565	3.2231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	120.000	F2	P1	F4	120.000
F2	P1	F5	90.000	F2	P1	F6	90.000
F3	P1	F4	120.000	F3	P1	F5	90.000
F3	P1	F6	90.000	F4	P1	F5	90.000
F4	P1	F6	90.000	F5	P1	F6	180.000

All results from a given calculation for PF₅ (Phosphorus pentafluoride)

using model chemistry: mPW1PW91/daug-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	3.468
2	F	-0.604
3	F	-0.604
4	F	-0.604
5	F	-0.827
6	F	-0.827

<r²>	137.927
(<r²>)^1/2	11.744

All results from a given calculation for PF5 (Phosphorus pentafluoride)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for PF₅ (Phosphorus pentafluoride)