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	hartrees
Energy at 0K	-912.183601
Energy at 298.15K
HF Energy	-912.183601
Nuclear repulsion energy	798.729425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1416	1346	6.66
2	A₁	1329	1263	344.91
3	A₁	1197	1138	185.53
4	A₁	793	754	2.44
5	A₁	672	639	4.17
6	A₁	541	514	8.43
7	A₁	377	359	0.04
8	A₁	315	300	0.42
9	A₁	148	141	0.75
10	A₂	1277	1214	0.00
11	A₂	565	537	0.00
12	A₂	348	331	0.00
13	A₂	217	206	0.00
14	A₂	14i	14i	0.00
15	B₁	1322	1257	563.74
16	B₁	1268	1205	94.11
17	B₁	625	594	0.95
18	B₁	459	437	2.85
19	B₁	203	193	3.48
20	B₁	73	70	0.05
21	B₂	1397	1327	148.33
22	B₂	1262	1200	51.75
23	B₂	1037	986	217.19
24	B₂	733	696	54.98
25	B₂	534	507	6.94
26	B₂	337	320	0.03
27	B₂	261	248	2.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.591
C2	0.000	1.302	-0.233
C3	0.000	-1.302	-0.233
F4	1.097	0.000	1.367
F5	-1.097	0.000	1.367
F6	0.000	2.341	0.597
F7	0.000	-2.341	0.597
F8	1.084	1.362	-1.003
F9	-1.084	1.362	-1.003
F10	-1.084	-1.362	-1.003
F11	1.084	-1.362	-1.003

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5406	1.5406	1.3439	1.3439	2.3406	2.3406	2.3604	2.3604	2.3604	2.3604
C2	1.5406		2.6035	2.3362	2.3362	1.3298	3.7357	1.3309	1.3309	2.9773	2.9773
C3	1.5406	2.6035		2.3362	2.3362	3.7357	1.3298	2.9773	2.9773	1.3309	1.3309
F4	1.3439	2.3362	2.3362		2.1947	2.6971	2.6971	2.7335	3.4970	3.4970	2.7335
F5	1.3439	2.3362	2.3362	2.1947		2.6971	2.6971	3.4970	2.7335	2.7335	3.4970
F6	2.3406	1.3298	3.7357	2.6971	2.6971		4.6811	2.1663	2.1663	4.1769	4.1769
F7	2.3406	3.7357	1.3298	2.6971	2.6971	4.6811		4.1769	4.1769	2.1663	2.1663
F8	2.3604	1.3309	2.9773	2.7335	3.4970	2.1663	4.1769		2.1677	3.4816	2.7244
F9	2.3604	1.3309	2.9773	3.4970	2.7335	2.1663	4.1769	2.1677		2.7244	3.4816
F10	2.3604	2.9773	1.3309	3.4970	2.7335	4.1769	2.1663	3.4816	2.7244		2.1677
F11	2.3604	2.9773	1.3309	2.7335	3.4970	4.1769	2.1663	2.7244	3.4816	2.1677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.032	C1	C2	F8	110.354
C1	C2	F9	110.354	C1	C3	F7	109.032
C1	C3	F10	110.354	C1	C3	F11	110.354
C2	C1	C3	115.332	C2	C1	F4	107.984
C2	C1	F5	107.984	C3	C1	F4	107.984
C3	C1	F5	107.984	F4	C1	F5	109.482
F6	C2	F8	109.011	F6	C2	F9	109.011
F7	C3	F10	109.011	F7	C3	F11	109.011
F8	C2	F9	109.050	F10	C3	F11	109.050

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: PBE1PBE/6-31G*

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	0.420
2	C	0.800
3	C	0.800
4	F	-0.267
5	F	-0.267
6	F	-0.249
7	F	-0.249
8	F	-0.247
9	F	-0.247
10	F	-0.247
11	F	-0.247

<r²>	363.585
(<r²>)^1/2	19.068

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)