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	hartrees
Energy at 0K	-913.311369
Energy at 298.15K	-913.314777
HF Energy	-913.311369
Nuclear repulsion energy	793.528997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1351	1306	8.24
2	A₁	1249	1208	381.56
3	A₁	1145	1107	209.24
4	A₁	772	747	2.15
5	A₁	659	637	4.81
6	A₁	537	519	7.24
7	A₁	377	365	0.03
8	A₁	310	300	0.49
9	A₁	152	147	0.95
10	A₂	1196	1157	0.00
11	A₂	559	540	0.00
12	A₂	346	334	0.00
13	A₂	224	216	0.00
14	A₂	9	9	0.00
15	B₁	1246	1205	604.58
16	B₁	1188	1148	123.93
17	B₁	611	591	0.70
18	B₁	457	441	2.68
19	B₁	212	205	4.31
20	B₁	77	74	0.05
21	B₂	1327	1283	161.18
22	B₂	1183	1144	48.06
23	B₂	1000	967	249.20
24	B₂	723	699	52.85
25	B₂	530	512	6.21
26	B₂	332	321	0.08
27	B₂	267	258	2.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.591
C2	0.000	1.315	-0.235
C3	0.000	-1.315	-0.235
F4	1.100	0.000	1.374
F5	-1.100	0.000	1.374
F6	0.000	2.356	0.602
F7	0.000	-2.356	0.602
F8	1.088	1.384	-1.008
F9	-1.088	1.384	-1.008
F10	-1.088	-1.384	-1.008
F11	1.088	-1.384	-1.008

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5532	1.5532	1.3502	1.3502	2.3557	2.3557	2.3788	2.3788	2.3788	2.3788
C2	1.5532		2.6304	2.3514	2.3514	1.3354	3.7651	1.3365	1.3365	3.0115	3.0115
C3	1.5532	2.6304		2.3514	2.3514	3.7651	1.3354	3.0115	3.0115	1.3365	1.3365
F4	1.3502	2.3514	2.3514		2.2000	2.7120	2.7120	2.7557	3.5185	3.5185	2.7557
F5	1.3502	2.3514	2.3514	2.2000		2.7120	2.7120	3.5185	2.7557	2.7557	3.5185
F6	2.3557	1.3354	3.7651	2.7120	2.7120		4.7113	2.1727	2.1727	4.2149	4.2149
F7	2.3557	3.7651	1.3354	2.7120	2.7120	4.7113		4.2149	4.2149	2.1727	2.1727
F8	2.3788	1.3365	3.0115	2.7557	3.5185	2.1727	4.2149		2.1754	3.5212	2.7688
F9	2.3788	1.3365	3.0115	3.5185	2.7557	2.1727	4.2149	2.1754		2.7688	3.5212
F10	2.3788	3.0115	1.3365	3.5185	2.7557	4.2149	2.1727	3.5212	2.7688		2.1754
F11	2.3788	3.0115	1.3365	2.7557	3.5185	4.2149	2.1727	2.7688	3.5212	2.1754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.040	C1	C2	F8	110.591
C1	C2	F9	110.591	C1	C3	F7	109.040
C1	C3	F10	110.591	C1	C3	F11	110.591
C2	C1	C3	115.724	C2	C1	F4	107.967
C2	C1	F5	107.967	C3	C1	F4	107.967
C3	C1	F5	107.967	F4	C1	F5	109.115
F6	C2	F8	108.815	F6	C2	F9	108.815
F7	C3	F10	108.815	F7	C3	F11	108.815
F8	C2	F9	108.950	F10	C3	F11	108.950

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3LYP/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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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	0.237
2	C	0.627
3	C	0.627
4	F	-0.202
5	F	-0.202
6	F	-0.179
7	F	-0.179
8	F	-0.182
9	F	-0.182
10	F	-0.182
11	F	-0.182

<r²>	369.957
(<r²>)^1/2	19.234

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)