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	hartrees
Energy at 0K	-912.914149
Energy at 298.15K	-912.917709
HF Energy	-912.129082
Nuclear repulsion energy	796.362806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1379	1323	7.15
2	A₁	1269	1217	369.96
3	A₁	1163	1116	173.39
4	A₁	784	752	2.11
5	A₁	668	641	4.50
6	A₁	544	522	6.98
7	A₁	383	367	0.02
8	A₁	314	302	0.44
9	A₁	151	145	0.73
10	A₂	1221	1171	0.00
11	A₂	568	545	0.00
12	A₂	351	337	0.00
13	A₂	227	218	0.00
14	A₂	27	26	0.00
15	B₁	1269	1218	577.91
16	B₁	1214	1165	98.08
17	B₁	622	597	0.74
18	B₁	463	444	2.61
19	B₁	216	208	3.41
20	B₁	83	80	0.03
21	B₂	1357	1302	139.94
22	B₂	1207	1158	51.60
23	B₂	1016	975	226.49
24	B₂	733	703	50.49
25	B₂	537	515	5.86
26	B₂	337	324	0.08
27	B₂	270	259	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.545
C2	0.000	1.320	-0.229
C3	0.000	-1.320	-0.229
F4	1.107	0.000	1.327
F5	-1.107	0.000	1.327
F6	0.000	2.340	0.647
F7	0.000	-2.340	0.647
F8	1.084	1.460	-1.002
F9	-1.084	1.460	-1.002
F10	-1.084	-1.460	-1.002
F11	1.084	-1.460	-1.002

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5298	1.5298	1.3561	1.3561	2.3422	2.3422	2.3867	2.3867	2.3867	2.3867
C2	1.5298		2.6392	2.3218	2.3218	1.3454	3.7631	1.3384	1.3384	3.0815	3.0815
C3	1.5298	2.6392		2.3218	2.3218	3.7631	1.3454	3.0815	3.0815	1.3384	1.3384
F4	1.3561	2.3218	2.3218		2.2150	2.6765	2.6765	2.7484	3.5152	3.5152	2.7484
F5	1.3561	2.3218	2.3218	2.2150		2.6765	2.6765	3.5152	2.7484	2.7484	3.5152
F6	2.3422	1.3454	3.7631	2.6765	2.6765		4.6799	2.1610	2.1610	4.2815	4.2815
F7	2.3422	3.7631	1.3454	2.6765	2.6765	4.6799		4.2815	4.2815	2.1610	2.1610
F8	2.3867	1.3384	3.0815	2.7484	3.5152	2.1610	4.2815		2.1684	3.6364	2.9191
F9	2.3867	1.3384	3.0815	3.5152	2.7484	2.1610	4.2815	2.1684		2.9191	3.6364
F10	2.3867	3.0815	1.3384	3.5152	2.7484	4.2815	2.1610	3.6364	2.9191		2.1684
F11	2.3867	3.0815	1.3384	2.7484	3.5152	4.2815	2.1610	2.9191	3.6364	2.1684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.930	C1	C2	F8	112.462
C1	C2	F9	112.462	C1	C3	F7	108.930
C1	C3	F10	112.462	C1	C3	F11	112.462
C2	C1	C3	119.214	C2	C1	F4	106.975
C2	C1	F5	106.975	C3	C1	F4	106.975
C3	C1	F5	106.975	F4	C1	F5	109.509
F6	C2	F8	107.260	F6	C2	F9	107.260
F7	C3	F10	107.260	F7	C3	F11	107.260
F8	C2	F9	108.210	F10	C3	F11	108.210

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B2PLYP/cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.300
2	C	0.548
3	C	0.548
4	F	-0.187
5	F	-0.187
6	F	-0.168
7	F	-0.168
8	F	-0.172
9	F	-0.172
10	F	-0.172
11	F	-0.172

<r²>	367.730
(<r²>)^1/2	19.176

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)