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	hartrees
Energy at 0K	-912.577167
Energy at 298.15K
HF Energy	-912.577167
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1318	1292	7.97
2	A₁	1236	1212	327.89
3	A₁	1126	1104	191.62
4	A₁	748	733	1.75
5	A₁	640	628	4.36
6	A₁	517	507	5.37
7	A₁	365	358	0.02
8	A₁	304	298	0.31
9	A₁	158	155	0.68
10	A₂	1183	1160	0.00
11	A₂	540	529	0.00
12	A₂	335	329	0.00
13	A₂	218	214	0.00
14	A₂	19i	19i	0.00
15	B₁	1230	1206	539.69
16	B₁	1172	1149	108.72
17	B₁	594	583	0.36
18	B₁	443	434	1.85
19	B₁	213	209	3.06
20	B₁	80	78	0.06
21	B₂	1296	1270	147.72
22	B₂	1168	1145	38.99
23	B₂	979	960	228.29
24	B₂	699	685	45.24
25	B₂	511	501	4.76
26	B₂	325	319	0.09
27	B₂	260	255	2.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.597
C2	0.000	1.319	-0.235
C3	0.000	-1.319	-0.235
F4	1.110	0.000	1.384
F5	-1.110	0.000	1.384
F6	0.000	2.372	0.605
F7	0.000	-2.372	0.605
F8	1.097	1.382	-1.016
F9	-1.097	1.382	-1.016
F10	-1.097	-1.382	-1.016
F11	1.097	-1.382	-1.016

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5593	1.5593	1.3609	1.3609	2.3724	2.3724	2.3905	2.3905	2.3905	2.3905
C2	1.5593		2.6376	2.3649	2.3649	1.3471	3.7855	1.3478	1.3478	3.0180	3.0180
C3	1.5593	2.6376		2.3649	2.3649	3.7855	1.3471	3.0180	3.0180	1.3478	1.3478
F4	1.3609	2.3649	2.3649		2.2207	2.7329	2.7329	2.7692	3.5412	3.5412	2.7692
F5	1.3609	2.3649	2.3649	2.2207		2.7329	2.7329	3.5412	2.7692	2.7692	3.5412
F6	2.3724	1.3471	3.7855	2.7329	2.7329		4.7448	2.1927	2.1927	4.2338	4.2338
F7	2.3724	3.7855	1.3471	2.7329	2.7329	4.7448		4.2338	4.2338	2.1927	2.1927
F8	2.3905	1.3478	3.0180	2.7692	3.5412	2.1927	4.2338		2.1938	3.5291	2.7644
F9	2.3905	1.3478	3.0180	3.5412	2.7692	2.1927	4.2338	2.1938		2.7644	3.5291
F10	2.3905	3.0180	1.3478	3.5412	2.7692	4.2338	2.1927	3.5291	2.7644		2.1938
F11	2.3905	3.0180	1.3478	2.7692	3.5412	4.2338	2.1927	2.7644	3.5291	2.1938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.890	C1	C2	F8	112.392
C1	C2	F9	112.392	C1	C3	F7	108.890
C1	C3	F10	112.392	C1	C3	F11	112.392
C2	C1	C3	119.344	C2	C1	F4	106.904
C2	C1	F5	106.904	C3	C1	F4	106.904
C3	C1	F5	106.904	F4	C1	F5	109.684
F6	C2	F8	107.325	F6	C2	F9	107.325
F7	C3	F10	107.325	F7	C3	F11	107.325
F8	C2	F9	108.275	F10	C3	F11	108.275

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B97D3/6-31G*

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	0.411
2	C	0.754
3	C	0.754
4	F	-0.254
5	F	-0.254
6	F	-0.237
7	F	-0.237
8	F	-0.234
9	F	-0.234
10	F	-0.234
11	F	-0.234

<r²>	372.155
(<r²>)^1/2	19.291

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)