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	hartrees
Energy at 0K	-913.421651
Energy at 298.15K	-913.425122
HF Energy	-913.421651
Nuclear repulsion energy	792.107607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1335	1289	11.30
2	A₁	1238	1196	376.91
3	A₁	1143	1104	206.19
4	A₁	773	746	2.07
5	A₁	661	638	5.28
6	A₁	540	521	6.47
7	A₁	379	365	0.02
8	A₁	308	297	0.54
9	A₁	150	145	0.88
10	A₂	1188	1147	0.00
11	A₂	563	543	0.00
12	A₂	347	335	0.00
13	A₂	228	221	0.00
14	A₂	25	24	0.00
15	B₁	1238	1195	580.42
16	B₁	1186	1145	147.86
17	B₁	614	592	0.55
18	B₁	459	443	2.71
19	B₁	218	210	4.11
20	B₁	80	77	0.02
21	B₂	1301	1256	167.15
22	B₂	1175	1134	43.74
23	B₂	997	963	243.09
24	B₂	727	702	51.28
25	B₂	533	515	5.74
26	B₂	333	321	0.13
27	B₂	271	261	2.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.595
C2	0.000	1.324	-0.237
C3	0.000	-1.324	-0.237
F4	1.098	0.000	1.376
F5	-1.098	0.000	1.376
F6	0.000	2.361	0.603
F7	0.000	-2.361	0.603
F8	1.087	1.394	-1.009
F9	-1.087	1.394	-1.009
F10	-1.087	-1.394	-1.009
F11	1.087	-1.394	-1.009

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5634	1.5634	1.3479	1.3479	2.3612	2.3612	2.3875	2.3875	2.3875	2.3875
C2	1.5634		2.6472	2.3582	2.3582	1.3350	3.7793	1.3355	1.3355	3.0276	3.0276
C3	1.5634	2.6472		2.3582	2.3582	3.7793	1.3350	3.0276	3.0276	1.3355	1.3355
F4	1.3479	2.3582	2.3582		2.1968	2.7165	2.7165	2.7632	3.5231	3.5231	2.7632
F5	1.3479	2.3582	2.3582	2.1968		2.7165	2.7165	3.5231	2.7632	2.7632	3.5231
F6	2.3612	1.3350	3.7793	2.7165	2.7165		4.7223	2.1716	2.1716	4.2292	4.2292
F7	2.3612	3.7793	1.3350	2.7165	2.7165	4.7223		4.2292	4.2292	2.1716	2.1716
F8	2.3875	1.3355	3.0276	2.7632	3.5231	2.1716	4.2292		2.1745	3.5364	2.7889
F9	2.3875	1.3355	3.0276	3.5231	2.7632	2.1716	4.2292	2.1745		2.7889	3.5364
F10	2.3875	3.0276	1.3355	3.5231	2.7632	4.2292	2.1716	3.5364	2.7889		2.1745
F11	2.3875	3.0276	1.3355	2.7632	3.5231	4.2292	2.1716	2.7889	3.5364	2.1745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.853	C1	C2	F8	110.649
C1	C2	F9	110.649	C1	C3	F7	108.853
C1	C3	F10	110.649	C1	C3	F11	110.649
C2	C1	C3	115.695	C2	C1	F4	107.967
C2	C1	F5	107.967	C3	C1	F4	107.967
C3	C1	F5	107.967	F4	C1	F5	109.148
F6	C2	F8	108.822	F6	C2	F9	108.822
F7	C3	F10	108.822	F7	C3	F11	108.822
F8	C2	F9	109.004	F10	C3	F11	109.004

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3LYP/TZVP

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	0.204
2	C	0.412
3	C	0.412
4	F	-0.134
5	F	-0.134
6	F	-0.126
7	F	-0.126
8	F	-0.127
9	F	-0.127
10	F	-0.127
11	F	-0.127

<r²>	372.557
(<r²>)^1/2	19.302

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)