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	hartrees
Energy at 0K	-938.828056
Energy at 298.15K	-938.832532
HF Energy	-937.421408
Nuclear repulsion energy	521.059074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	923	923	303.49
2	A₁	737	737	13.05
3	A₁	615	615	10.28
4	A₁	523	523	89.95
5	A₁	407	407	0.18
6	A₁	272	272	0.09
7	A₂	437	437	0.00
8	A₂	298	298	0.00
9	B₁	1014	1014	348.65
10	B₁	503	503	36.68
11	B₁	429	429	1.15
12	B₂	1098	1098	1333.75
13	B₂	701	701	157.61
14	B₂	480	480	15.64
15	B₂	207	207	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.167
F2	0.000	1.250	1.142
F3	0.000	-1.250	1.142
F4	1.599	0.000	0.056
F5	-1.599	0.000	0.056
F6	0.000	0.950	-1.338
F7	0.000	-0.950	-1.338

	P1	F2	F3	F4	F5	F6	F7
P1		1.5856	1.5856	1.6032	1.6032	1.7791	1.7791
F2	1.5856		2.4999	2.3021	2.3021	2.4980	3.3149
F3	1.5856	2.4999		2.3021	2.3021	3.3149	2.4980
F4	1.6032	2.3021	2.3021		3.1989	2.3246	2.3246
F5	1.6032	2.3021	2.3021	3.1989		2.3246	2.3246
F6	1.7791	2.4980	3.3149	2.3246	2.3246		1.8996
F7	1.7791	3.3149	2.4980	2.3246	2.3246	1.8996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.056	F2	P1	F4	92.426
F2	P1	F5	92.426	F2	P1	F6	95.704
F2	P1	F7	160.240	F3	P1	F4	92.426
F3	P1	F5	92.426	F3	P1	F6	160.240
F3	P1	F7	95.704	F4	P1	F5	172.111
F4	P1	F6	86.665	F4	P1	F7	86.665
F5	P1	F6	86.665	F5	P1	F7	86.665
F6	P1	F7	64.536

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

using model chemistry: CCSD=FULL/aug-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: CCSD=FULL/aug-cc-pVDZ

States and conformations

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