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	hartrees
Energy at 0K	-933.446896
Energy at 298.15K
HF Energy	-932.627522
Nuclear repulsion energy	529.110086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1035	995	294.07
2	A₁	820	788	7.93
3	A₁	689	663	7.59
4	A₁	569	546	114.12
5	A₁	445	428	0.02
6	A₁	308	296	0.01
7	A₂	480	462	0.00
8	A₂	326	313	0.00
9	B₁	1137	1093	340.40
10	B₁	544	523	54.62
11	B₁	463	445	5.52
12	B₂	971	933	4.94
13	B₂	523	503	127.03
14	B₂	224	216	2.40
15	B₂	2921i	2807i	113576.30

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.169
F2	0.000	1.229	1.132
F3	0.000	-1.229	1.132
F4	1.574	0.000	0.047
F5	-1.574	0.000	0.047
F6	0.000	0.929	-1.320
F7	0.000	-0.929	-1.320

	P1	F2	F3	F4	F5	F6	F7
P1		1.5609	1.5609	1.5785	1.5785	1.7552	1.7552
F2	1.5609		2.4573	2.2721	2.2721	2.4704	3.2661
F3	1.5609	2.4573		2.2721	2.2721	3.2661	2.4704
F4	1.5785	2.2721	2.2721		3.1476	2.2825	2.2825
F5	1.5785	2.2721	2.2721	3.1476		2.2825	2.2825
F6	1.7552	2.4704	3.2661	2.2825	2.2825		1.8576
F7	1.7552	3.2661	2.4704	2.2825	2.2825	1.8576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.837	F2	P1	F4	92.726
F2	P1	F5	92.726	F2	P1	F6	96.133
F2	P1	F7	160.030	F3	P1	F4	92.726
F3	P1	F5	92.726	F3	P1	F6	160.030
F3	P1	F7	96.133	F4	P1	F5	171.154
F4	P1	F6	86.248	F4	P1	F7	86.248
F5	P1	F6	86.248	F5	P1	F7	86.248
F6	P1	F7	63.896

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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