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	hartrees
Energy at 0K	-913.045051
Energy at 298.15K
HF Energy	-913.045051
Nuclear repulsion energy	772.341818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1249	1200	8.41
2	A₁	1158	1113	281.79
3	A₁	1070	1028	172.16
4	A₁	703	676	1.71
5	A₁	605	582	5.98
6	A₁	481	462	13.61
7	A₁	343	330	0.00
8	A₁	292	281	0.79
9	A₁	141	135	1.60
10	A₂	1097	1054	0.00
11	A₂	507	487	0.00
12	A₂	316	304	0.00
13	A₂	209	201	0.00
14	A₂	7i	7i	0.00
15	B₁	1144	1100	514.14
16	B₁	1102	1060	41.96
17	B₁	567	545	0.98
18	B₁	411	395	6.32
19	B₁	200	193	6.97
20	B₁	70	67	0.06
21	B₂	1260	1211	99.39
22	B₂	1087	1045	45.97
23	B₂	936	900	210.56
24	B₂	650	625	56.99
25	B₂	475	457	10.42
26	B₂	313	301	0.07
27	B₂	251	241	3.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.591
C2	0.000	1.328	-0.235
C3	0.000	-1.328	-0.235
F4	1.136	0.000	1.409
F5	-1.136	0.000	1.409
F6	0.000	2.409	0.631
F7	0.000	-2.409	0.631
F8	1.126	1.410	-1.040
F9	-1.126	1.410	-1.040
F10	-1.126	-1.410	-1.040
F11	1.126	-1.410	-1.040

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5641	1.5641	1.3992	1.3992	2.4088	2.4088	2.4326	2.4326	2.4326	2.4326
C2	1.5641		2.6563	2.3989	2.3989	1.3848	3.8357	1.3871	1.3871	3.0680	3.0680
C3	1.5641	2.6563		2.3989	2.3989	3.8357	1.3848	3.0680	3.0680	1.3871	1.3871
F4	1.3992	2.3989	2.3989		2.2714	2.7739	2.7739	2.8256	3.6195	3.6195	2.8256
F5	1.3992	2.3989	2.3989	2.2714		2.7739	2.7739	3.6195	2.8256	2.8256	3.6195
F6	2.4088	1.3848	3.8357	2.7739	2.7739		4.8170	2.2497	2.2497	4.3175	4.3175
F7	2.4088	3.8357	1.3848	2.7739	2.7739	4.8170		4.3175	4.3175	2.2497	2.2497
F8	2.4326	1.3871	3.0680	2.8256	3.6195	2.2497	4.3175		2.2527	3.6086	2.8191
F9	2.4326	1.3871	3.0680	3.6195	2.8256	2.2497	4.3175	2.2527		2.8191	3.6086
F10	2.4326	3.0680	1.3871	3.6195	2.8256	4.3175	2.2497	3.6086	2.8191		2.2527
F11	2.4326	3.0680	1.3871	2.8256	3.6195	4.3175	2.2497	2.8191	3.6086	2.2527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.397	C1	C2	F8	110.888
C1	C2	F9	110.888	C1	C3	F7	109.397
C1	C3	F10	110.888	C1	C3	F11	110.888
C2	C1	C3	116.239	C2	C1	F4	107.969
C2	C1	F5	107.969	C3	C1	F4	107.969
C3	C1	F5	107.969	F4	C1	F5	108.517
F6	C2	F8	108.508	F6	C2	F9	108.508
F7	C3	F10	108.508	F7	C3	F11	108.508
F8	C2	F9	108.586	F10	C3	F11	108.586

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B3LYP/LANL2DZ

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	0.300
2	C	0.467
3	C	0.467
4	F	-0.160
5	F	-0.160
6	F	-0.150
7	F	-0.150
8	F	-0.154
9	F	-0.154
10	F	-0.154
11	F	-0.154

<r²>	388.882
(<r²>)^1/2	19.720

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)