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	hartrees
Energy at 0K	-933.464323
Energy at 298.15K	-933.469343
HF Energy	-932.627974
Nuclear repulsion energy	530.018364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1044	990	320.15
2	A₁	837	794	6.47
3	A₁	739	701	0.71
4	A₁	577	547	118.65
5	A₁	454	431	0.30
6	A₁	310	294	0.00
7	A₂	483	458	0.00
8	A₂	332	315	0.00
9	B₁	1139	1080	343.63
10	B₁	545	517	55.22
11	B₁	469	445	5.24
12	B₂	6768	6416	3034541.00
13	B₂	952	902	37.19
14	B₂	527	499	37.20
15	B₂	226	214	0.05

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.169
F2	0.000	1.228	1.132
F3	0.000	-1.228	1.132
F4	1.573	0.000	0.046
F5	-1.573	0.000	0.046
F6	0.000	0.919	-1.318
F7	0.000	-0.919	-1.318

	P1	F2	F3	F4	F5	F6	F7
P1		1.5612	1.5612	1.5779	1.5779	1.7479	1.7479
F2	1.5612		2.4567	2.2724	2.2724	2.4702	3.2580
F3	1.5612	2.4567		2.2724	2.2724	3.2580	2.4702
F4	1.5779	2.2724	2.2724		3.1463	2.2759	2.2759
F5	1.5779	2.2724	2.2724	3.1463		2.2759	2.2759
F6	1.7479	2.4702	3.2580	2.2759	2.2759		1.8370
F7	1.7479	3.2580	2.4702	2.2759	2.2759	1.8370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.774	F2	P1	F4	92.752
F2	P1	F5	92.752	F2	P1	F6	96.411
F2	P1	F7	159.815	F3	P1	F4	92.752
F3	P1	F5	92.752	F3	P1	F6	159.815
F3	P1	F7	96.411	F4	P1	F5	171.078
F4	P1	F6	86.206	F4	P1	F7	86.206
F5	P1	F6	86.206	F5	P1	F7	86.206
F6	P1	F7	63.404

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

using model chemistry: MP2=FULL/3-21G*

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: MP2=FULL/3-21G*

States and conformations

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