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	hartrees
Energy at 0K	-912.750459
Energy at 298.15K	-912.753979
HF Energy	-912.750459
Nuclear repulsion energy	801.238895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1457	1379	6.53
2	A₁	1363	1290	344.23
3	A₁	1221	1157	187.12
4	A₁	805	762	2.76
5	A₁	680	644	4.00
6	A₁	548	519	10.14
7	A₁	384	364	0.07
8	A₁	321	304	0.49
9	A₁	150	142	0.93
10	A₂	1311	1242	0.00
11	A₂	571	541	0.00
12	A₂	352	334	0.00
13	A₂	221	210	0.00
14	A₂	12	11	0.00
15	B₁	1356	1284	548.71
16	B₁	1307	1238	108.09
17	B₁	634	601	1.33
18	B₁	466	441	3.44
19	B₁	210	199	4.02
20	B₁	82	78	0.02
21	B₂	1438	1362	152.15
22	B₂	1295	1227	57.03
23	B₂	1057	1001	220.03
24	B₂	740	701	59.23
25	B₂	539	510	8.28
26	B₂	342	324	0.01
27	B₂	265	251	2.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.597
C2	0.000	1.292	-0.232
C3	0.000	-1.292	-0.232
F4	1.097	0.000	1.370
F5	-1.097	0.000	1.370
F6	0.000	2.335	0.589
F7	0.000	-2.335	0.589
F8	1.083	1.342	-1.002
F9	-1.083	1.342	-1.002
F10	-1.083	-1.342	-1.002
F11	1.083	-1.342	-1.002

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5348	1.5348	1.3422	1.3422	2.3352	2.3352	2.3513	2.3513	2.3513	2.3513
C2	1.5348		2.5832	2.3322	2.3322	1.3279	3.7186	1.3294	1.3294	2.9498	2.9498
C3	1.5348	2.5832		2.3322	2.3322	3.7186	1.3279	2.9498	2.9498	1.3294	1.3294
F4	1.3422	2.3322	2.3322		2.1941	2.6956	2.6956	2.7250	3.4897	3.4897	2.7250
F5	1.3422	2.3322	2.3322	2.1941		2.6956	2.6956	3.4897	2.7250	2.7250	3.4897
F6	2.3352	1.3279	3.7186	2.6956	2.6956		4.6703	2.1654	2.1654	4.1503	4.1503
F7	2.3352	3.7186	1.3279	2.6956	2.6956	4.6703		4.1503	4.1503	2.1654	2.1654
F8	2.3513	1.3294	2.9498	2.7250	3.4897	2.1654	4.1503		2.1661	3.4492	2.6842
F9	2.3513	1.3294	2.9498	3.4897	2.7250	2.1654	4.1503	2.1661		2.6842	3.4492
F10	2.3513	2.9498	1.3294	3.4897	2.7250	4.1503	2.1654	3.4492	2.6842		2.1661
F11	2.3513	2.9498	1.3294	2.7250	3.4897	4.1503	2.1654	2.6842	3.4492	2.1661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.104	C1	C2	F8	110.152
C1	C2	F9	110.152	C1	C3	F7	109.104
C1	C3	F10	110.152	C1	C3	F11	110.152
C2	C1	C3	114.610	C2	C1	F4	108.132
C2	C1	F5	108.132	C3	C1	F4	108.132
C3	C1	F5	108.132	F4	C1	F5	109.643
F6	C2	F8	109.149	F6	C2	F9	109.149
F7	C3	F10	109.149	F7	C3	F11	109.149
F8	C2	F9	109.114	F10	C3	F11	109.114

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: M06-2X/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	0.442
2	C	0.809
3	C	0.809
4	F	-0.272
5	F	-0.272
6	F	-0.255
7	F	-0.255
8	F	-0.252
9	F	-0.252
10	F	-0.252
11	F	-0.252

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)