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	hartrees
Energy at 0K	-913.410008
Energy at 298.15K	-913.413480
HF Energy	-913.410008
Nuclear repulsion energy	793.754120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1348	1303	7.21
2	A₁	1245	1204	367.63
3	A₁	1149	1110	180.25
4	A₁	776	750	1.96
5	A₁	661	639	4.92
6	A₁	538	520	6.32
7	A₁	378	365	0.02
8	A₁	308	298	0.43
9	A₁	149	144	0.72
10	A₂	1196	1156	0.00
11	A₂	562	543	0.00
12	A₂	347	335	0.00
13	A₂	225	218	0.00
14	A₂	27	26	0.00
15	B₁	1245	1203	577.28
16	B₁	1192	1152	105.11
17	B₁	614	594	0.57
18	B₁	458	442	2.44
19	B₁	214	207	3.32
20	B₁	80	77	0.02
21	B₂	1318	1274	150.49
22	B₂	1183	1144	44.45
23	B₂	1003	969	226.13
24	B₂	727	702	50.73
25	B₂	531	514	5.29
26	B₂	332	321	0.10
27	B₂	268	259	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.590
C2	0.000	1.318	-0.236
C3	0.000	-1.318	-0.236
F4	1.098	0.000	1.371
F5	-1.098	0.000	1.371
F6	0.000	2.353	0.605
F7	0.000	-2.353	0.605
F8	1.086	1.392	-1.008
F9	-1.086	1.392	-1.008
F10	-1.086	-1.392	-1.008
F11	1.086	-1.392	-1.008

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5559	1.5559	1.3470	1.3470	2.3533	2.3533	2.3812	2.3812	2.3812	2.3812
C2	1.5559		2.6366	2.3507	2.3507	1.3338	3.7667	1.3342	1.3342	3.0198	3.0198
C3	1.5559	2.6366		2.3507	2.3507	3.7667	1.3338	3.0198	3.0198	1.3342	1.3342
F4	1.3470	2.3507	2.3507		2.1951	2.7072	2.7072	2.7561	3.5162	3.5162	2.7561
F5	1.3470	2.3507	2.3507	2.1951		2.7072	2.7072	3.5162	2.7561	2.7561	3.5162
F6	2.3533	1.3338	3.7667	2.7072	2.7072		4.7065	2.1691	2.1691	4.2198	4.2198
F7	2.3533	3.7667	1.3338	2.7072	2.7072	4.7065		4.2198	4.2198	2.1691	2.1691
F8	2.3812	1.3342	3.0198	2.7561	3.5162	2.1691	4.2198		2.1719	3.5308	2.7837
F9	2.3812	1.3342	3.0198	3.5162	2.7561	2.1691	4.2198	2.1719		2.7837	3.5308
F10	2.3812	3.0198	1.3342	3.5162	2.7561	4.2198	2.1691	3.5308	2.7837		2.1719
F11	2.3812	3.0198	1.3342	2.7561	3.5162	4.2198	2.1691	2.7837	3.5308	2.1719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.806	C1	C2	F8	110.725
C1	C2	F9	110.725	C1	C3	F7	108.806
C1	C3	F10	110.725	C1	C3	F11	110.725
C2	C1	C3	115.834	C2	C1	F4	107.933
C2	C1	F5	107.933	C3	C1	F4	107.933
C3	C1	F5	107.933	F4	C1	F5	109.143
F6	C2	F8	108.784	F6	C2	F9	108.784
F7	C3	F10	108.784	F7	C3	F11	108.784
F8	C2	F9	108.971	F10	C3	F11	108.971

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.235
2	C	0.481
3	C	0.481
4	F	-0.161
5	F	-0.161
6	F	-0.143
7	F	-0.143
8	F	-0.147
9	F	-0.147
10	F	-0.147
11	F	-0.147

<r²>	370.156
(<r²>)^1/2	19.239

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)