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	hartrees
Energy at 0K	-210.501787
Energy at 298.15K	-210.505028
HF Energy	-210.501787
Nuclear repulsion energy	440.829388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1345	1304	7.88
2	A₁	1246	1208	374.68
3	A₁	1133	1098	194.56
4	A₁	761	738	1.95
5	A₁	647	627	5.06
6	A₁	524	508	7.11
7	A₁	368	357	0.02
8	A₁	301	292	0.55
9	A₁	141	137	0.84
10	A₂	1196	1159	0.00
11	A₂	548	531	0.00
12	A₂	337	327	0.00
13	A₂	220	213	0.00
14	A₂	15	15	0.00
15	B₁	1243	1205	573.29
16	B₁	1193	1157	139.31
17	B₁	601	583	0.69
18	B₁	445	431	2.71
19	B₁	208	202	3.88
20	B₁	73	71	0.03
21	B₂	1323	1282	151.28
22	B₂	1184	1148	51.71
23	B₂	986	956	233.37
24	B₂	709	688	54.02
25	B₂	517	502	6.32
26	B₂	324	314	0.08
27	B₂	262	254	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.597
C2	0.000	1.333	-0.238
C3	0.000	-1.333	-0.238
F4	1.108	0.000	1.386
F5	-1.108	0.000	1.386
F6	0.000	2.380	0.608
F7	0.000	-2.380	0.608
F8	1.096	1.405	-1.018
F9	-1.096	1.405	-1.018
F10	-1.096	-1.405	-1.018
F11	1.096	-1.405	-1.018

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5724	1.5724	1.3598	1.3598	2.3800	2.3800	2.4051	2.4051	2.4051	2.4051
C2	1.5724		2.6651	2.3746	2.3746	1.3465	3.8077	1.3475	1.3475	3.0505	3.0505
C3	1.5724	2.6651		2.3746	2.3746	3.8077	1.3465	3.0505	3.0505	1.3475	1.3475
F4	1.3598	2.3746	2.3746		2.2150	2.7378	2.7378	2.7844	3.5510	3.5510	2.7844
F5	1.3598	2.3746	2.3746	2.2150		2.7378	2.7378	3.5510	2.7844	2.7844	3.5510
F6	2.3800	1.3465	3.8077	2.7378	2.7378		4.7600	2.1901	2.1901	4.2631	4.2631
F7	2.3800	3.8077	1.3465	2.7378	2.7378	4.7600		4.2631	4.2631	2.1901	2.1901
F8	2.4051	1.3475	3.0505	2.7844	3.5510	2.1901	4.2631		2.1927	3.5646	2.8104
F9	2.4051	1.3475	3.0505	3.5510	2.7844	2.1901	4.2631	2.1927		2.8104	3.5646
F10	2.4051	3.0505	1.3475	3.5510	2.7844	4.2631	2.1901	3.5646	2.8104		2.1927
F11	2.4051	3.0505	1.3475	2.7844	3.5510	4.2631	2.1901	2.8104	3.5646	2.1927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.006	C1	C2	F8	110.675
C1	C2	F9	110.675	C1	C3	F7	109.006
C1	C3	F10	110.675	C1	C3	F11	110.675
C2	C1	C3	115.867	C2	C1	F4	107.940
C2	C1	F5	107.940	C3	C1	F4	107.940
C3	C1	F5	107.940	F4	C1	F5	109.074
F6	C2	F8	108.771	F6	C2	F9	108.771
F7	C3	F10	108.771	F7	C3	F11	108.771
F8	C2	F9	108.898	F10	C3	F11	108.898

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3LYP/CEP-121G*

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	0.453
2	C	0.514
3	C	0.514
4	F	-0.220
5	F	-0.220
6	F	-0.171
7	F	-0.171
8	F	-0.175
9	F	-0.175
10	F	-0.175
11	F	-0.175

<r²>	298.836
(<r²>)^1/2	17.287

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)