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	hartrees
Energy at 0K	-938.616573
Energy at 298.15K	-938.621359
HF Energy	-937.353386
Nuclear repulsion energy	521.887599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	965	908	343.42
2	A₁	774	728	11.48
3	A₁	670	630	1.60
4	A₁	546	513	107.92
5	A₁	429	403	0.13
6	A₁	295	277	0.16
7	A₂	452	425	0.00
8	A₂	314	296	0.00
9	B₁	1050	987	353.89
10	B₁	522	491	46.52
11	B₁	446	419	1.98
12	B₂	6600	6206	3417370.00
13	B₂	867	815	0.21
14	B₂	508	477	83.83
15	B₂	221	208	1.77

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.165
F2	0.000	1.242	1.149
F3	0.000	-1.242	1.149
F4	1.598	0.000	0.052
F5	-1.598	0.000	0.052
F6	0.000	0.942	-1.338
F7	0.000	-0.942	-1.338

	P1	F2	F3	F4	F5	F6	F7
P1		1.5841	1.5841	1.6024	1.6024	1.7739	1.7739
F2	1.5841		2.4833	2.3023	2.3023	2.5049	3.3095
F3	1.5841	2.4833		2.3023	2.3023	3.3095	2.5049
F4	1.6024	2.3023	2.3023		3.1968	2.3180	2.3180
F5	1.6024	2.3023	2.3023	3.1968		2.3180	2.3180
F6	1.7739	2.5049	3.3095	2.3180	2.3180		1.8838
F7	1.7739	3.3095	2.5049	2.3180	2.3180	1.8838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.223	F2	P1	F4	92.520
F2	P1	F5	92.520	F2	P1	F6	96.316
F2	P1	F7	160.461	F3	P1	F4	92.520
F3	P1	F5	92.520	F3	P1	F6	160.461
F3	P1	F7	96.316	F4	P1	F5	171.880
F4	P1	F6	86.560	F4	P1	F7	86.560
F5	P1	F6	86.560	F5	P1	F7	86.560
F6	P1	F7	64.145

All results from a given calculation for PF₆ (Hexafluorophosphate neutral)

using model chemistry: MP3=FULL/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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All results from a given calculation for PF6 (Hexafluorophosphate neutral)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for PF₆ (Hexafluorophosphate neutral)