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	hartrees
Energy at 0K	-940.113555
Energy at 298.15K	-940.117653
HF Energy	-939.605501
Nuclear repulsion energy	523.691615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	906	906	303.81
2	A₁	725	725	22.43
3	A₁	578	578	2.43
4	A₁	521	521	114.23
5	A₁	380	380	10.76
6	A₁	288	288	0.10
7	A₂	456	456	0.00
8	A₂	300	300	0.00
9	B₁	1004	1004	383.09
10	B₁	521	521	43.58
11	B₁	438	438	5.20
12	B₂	940	940	190.79
13	B₂	496	496	30.27
14	B₂	275	275	5.76
15	B₂	201	201	0.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.182
F2	0.000	1.232	1.146
F3	0.000	-1.232	1.146
F4	1.574	0.000	0.048
F5	-1.574	0.000	0.048
F6	0.000	0.962	-1.345
F7	0.000	-0.962	-1.345

	P1	F2	F3	F4	F5	F6	F7
P1		1.5643	1.5643	1.5793	1.5793	1.8046	1.8046
F2	1.5643		2.4636	2.2803	2.2803	2.5057	3.3193
F3	1.5643	2.4636		2.2803	2.2803	3.3193	2.5057
F4	1.5793	2.2803	2.2803		3.1473	2.3112	2.3112
F5	1.5793	2.2803	2.2803	3.1473		2.3112	2.3112
F6	1.8046	2.5057	3.3193	2.3112	2.3112		1.9235
F7	1.8046	3.3193	2.5057	2.3112	2.3112	1.9235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	P1	F3	103.894	F2	P1	F4	92.999
F2	P1	F5	92.999	F2	P1	F6	95.847
F2	P1	F7	160.258	F3	P1	F4	92.999
F3	P1	F5	92.999	F3	P1	F6	160.258
F3	P1	F7	95.847	F4	P1	F5	170.262
F4	P1	F6	85.882	F4	P1	F7	85.882
F5	P1	F6	85.882	F5	P1	F7	85.882
F6	P1	F7	64.411

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

using model chemistry: B2PLYP=FULL/6-311G**

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: B2PLYP=FULL/6-311G**

States and conformations

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