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	hartrees
Energy at 0K	-933.180459
Energy at 298.15K
HF Energy	-932.365467
Nuclear repulsion energy	515.300345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	1651	1616
2	A₁	988	967
3	A₁	769	753
4	A₁	613	600
5	A₁	460	450
6	A₁	250	245
7	A₂	439	430
8	A₂	282	276
9	B₁	1104	1081
10	B₁	464	454
11	B₁	395	386
12	B₂	3739	3660
13	B₂	2437	2385
14	B₂	787	770
15	B₂	412i	403i

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.182
F2	0.000	1.275	1.168
F3	0.000	-1.275	1.168
F4	1.618	0.000	0.043
F5	-1.618	0.000	0.043
F6	0.000	0.917	-1.363
F7	0.000	-0.917	-1.363

	P1	F2	F3	F4	F5	F6	F7
P1		1.6117	1.6117	1.6236	1.6236	1.7971	1.7971
F2	1.6117		2.5502	2.3468	2.3468	2.5564	3.3486
F3	1.6117	2.5502		2.3468	2.3468	3.3486	2.5564
F4	1.6236	2.3468	2.3468		3.2353	2.3316	2.3316
F5	1.6236	2.3468	2.3468	3.2353		2.3316	2.3316
F6	1.7971	2.5564	3.3486	2.3316	2.3316		1.8345
F7	1.7971	3.3486	2.5564	2.3316	2.3316	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	104.583	F2	P1	F4	92.999
F2	P1	F5	92.999	F2	P1	F6	97.019
F2	P1	F7	158.398	F3	P1	F4	92.999
F3	P1	F5	92.999	F3	P1	F6	158.398
F3	P1	F7	97.019	F4	P1	F5	170.185
F4	P1	F6	85.781	F4	P1	F7	85.781
F5	P1	F6	85.781	F5	P1	F7	85.781
F6	P1	F7	61.379

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

using model chemistry: MP4=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: MP4=FULL/3-21G

States and conformations

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