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	hartrees
Energy at 0K	-913.425919
Energy at 298.15K	-913.429355
HF Energy	-913.425919
Nuclear repulsion energy	792.815282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1336	1293	7.21
2	A₁	1233	1193	366.12
3	A₁	1142	1105	180.85
4	A₁	773	748	1.88
5	A₁	659	638	5.34
6	A₁	536	519	5.90
7	A₁	377	365	0.01
8	A₁	306	296	0.40
9	A₁	146	141	0.62
10	A₂	1185	1146	0.00
11	A₂	559	541	0.00
12	A₂	346	334	0.00
13	A₂	225	218	0.00
14	A₂	25	24	0.00
15	B₁	1234	1194	577.24
16	B₁	1183	1144	107.57
17	B₁	612	592	0.46
18	B₁	456	441	2.35
19	B₁	213	206	2.84
20	B₁	78	76	0.02
21	B₂	1306	1264	146.42
22	B₂	1172	1134	44.62
23	B₂	997	965	229.11
24	B₂	724	700	50.91
25	B₂	529	512	5.31
26	B₂	331	320	0.09
27	B₂	267	258	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.591
C2	0.000	1.322	-0.237
C3	0.000	-1.322	-0.237
F4	1.097	0.000	1.373
F5	-1.097	0.000	1.373
F6	0.000	2.357	0.605
F7	0.000	-2.357	0.605
F8	1.086	1.396	-1.009
F9	-1.086	1.396	-1.009
F10	-1.086	-1.396	-1.009
F11	1.086	-1.396	-1.009

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5596	1.5596	1.3473	1.3473	2.3569	2.3569	2.3850	2.3850	2.3850	2.3850
C2	1.5596		2.6435	2.3541	2.3541	1.3345	3.7738	1.3346	1.3346	3.0271	3.0271
C3	1.5596	2.6435		2.3541	2.3541	3.7738	1.3345	3.0271	3.0271	1.3346	1.3346
F4	1.3473	2.3541	2.3541		2.1944	2.7106	2.7106	2.7607	3.5198	3.5198	2.7607
F5	1.3473	2.3541	2.3541	2.1944		2.7106	2.7106	3.5198	2.7607	2.7607	3.5198
F6	2.3569	1.3345	3.7738	2.7106	2.7106		4.7136	2.1698	2.1698	4.2274	4.2274
F7	2.3569	3.7738	1.3345	2.7106	2.7106	4.7136		4.2274	4.2274	2.1698	2.1698
F8	2.3850	1.3346	3.0271	2.7607	3.5198	2.1698	4.2274		2.1724	3.5380	2.7925
F9	2.3850	1.3346	3.0271	3.5198	2.7607	2.1698	4.2274	2.1724		2.7925	3.5380
F10	2.3850	3.0271	1.3346	3.5198	2.7607	4.2274	2.1698	3.5380	2.7925		2.1724
F11	2.3850	3.0271	1.3346	2.7607	3.5198	4.2274	2.1698	2.7925	3.5380	2.1724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.805	C1	C2	F8	110.750
C1	C2	F9	110.750	C1	C3	F7	108.805
C1	C3	F10	110.750	C1	C3	F11	110.750
C2	C1	C3	115.886	C2	C1	F4	107.941
C2	C1	F5	107.941	C3	C1	F4	107.941
C3	C1	F5	107.941	F4	C1	F5	109.046
F6	C2	F8	108.769	F6	C2	F9	108.769
F7	C3	F10	108.769	F7	C3	F11	108.769
F8	C2	F9	108.952	F10	C3	F11	108.952

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.941
2	C	1.038
3	C	1.038
4	F	-0.432
5	F	-0.432
6	F	-0.352
7	F	-0.352
8	F	-0.363
9	F	-0.363
10	F	-0.363
11	F	-0.363

<r²>	371.697
(<r²>)^1/2	19.279

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)