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	hartrees
Energy at 0K	-938.503977
Energy at 298.15K	-938.508620
HF Energy	-937.338182
Nuclear repulsion energy	525.336317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	954	900	295.76
2	A₁	764	722	12.57
3	A₁	639	603	6.50
4	A₁	542	512	100.33
5	A₁	423	399	0.61
6	A₁	287	271	0.01
7	A₂	454	429	0.00
8	A₂	308	291	0.00
9	B₁	1052	994	344.60
10	B₁	517	488	39.42
11	B₁	446	421	2.47
12	B₂	1515	1431	7390.04
13	B₂	827	781	102.78
14	B₂	496	469	20.78
15	B₂	209	197	0.03

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.175
F2	0.000	1.240	1.136
F3	0.000	-1.240	1.136
F4	1.581	0.000	0.051
F5	-1.581	0.000	0.051
F6	0.000	0.938	-1.333
F7	0.000	-0.938	-1.333

	P1	F2	F3	F4	F5	F6	F7
P1		1.5690	1.5690	1.5861	1.5861	1.7761	1.7761
F2	1.5690		2.4800	2.2836	2.2836	2.4878	3.2928
F3	1.5690	2.4800		2.2836	2.2836	3.2928	2.4878
F4	1.5861	2.2836	2.2836		3.1625	2.3017	2.3017
F5	1.5861	2.2836	2.2836	3.1625		2.3017	2.3017
F6	1.7761	2.4878	3.2928	2.3017	2.3017		1.8763
F7	1.7761	3.2928	2.4878	2.3017	2.3017	1.8763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.434	F2	P1	F4	92.733
F2	P1	F5	92.733	F2	P1	F6	95.900
F2	P1	F7	159.666	F3	P1	F4	92.733
F3	P1	F5	92.733	F3	P1	F6	159.666
F3	P1	F7	95.900	F4	P1	F5	171.072
F4	P1	F6	86.211	F4	P1	F7	86.211
F5	P1	F6	86.211	F5	P1	F7	86.211
F6	P1	F7	63.767

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

using model chemistry: CCSD/6-31G*

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

using model chemistry: CCSD/6-31G*

States and conformations

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