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	hartrees
Energy at 0K	-207.063007
Energy at 298.15K	-207.066556
HF Energy	-207.063007
Nuclear repulsion energy	438.932887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1428	1287	22.37
2	A₁	1345	1213	301.55
3	A₁	1191	1073	219.79
4	A₁	777	701	4.13
5	A₁	668	602	5.45
6	A₁	535	482	26.05
7	A₁	385	347	0.09
8	A₁	323	291	1.29
9	A₁	151	136	2.28
10	A₂	1296	1168	0.00
11	A₂	562	507	0.00
12	A₂	356	321	0.00
13	A₂	234	211	0.00
14	A₂	18	17	0.00
15	B₁	1335	1203	417.08
16	B₁	1296	1168	208.39
17	B₁	629	567	3.72
18	B₁	461	416	10.72
19	B₁	221	199	9.85
20	B₁	81	73	0.04
21	B₂	1441	1299	128.63
22	B₂	1281	1155	52.02
23	B₂	1034	932	260.26
24	B₂	719	648	82.21
25	B₂	527	475	17.55
26	B₂	346	312	0.00
27	B₂	280	253	5.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.328	-0.235
C3	0.000	-1.328	-0.235
F4	1.114	0.000	1.389
F5	-1.114	0.000	1.389
F6	0.000	2.384	0.618
F7	0.000	-2.384	0.618
F8	1.104	1.408	-1.024
F9	-1.104	1.408	-1.024
F10	-1.104	-1.408	-1.024
F11	1.104	-1.408	-1.024

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5622	1.5622	1.3722	1.3722	2.3845	2.3845	2.4086	2.4086	2.4086	2.4086
C2	1.5622		2.6555	2.3752	2.3752	1.3581	3.8088	1.3596	1.3596	3.0542	3.0542
C3	1.5622	2.6555		2.3752	2.3752	3.8088	1.3581	3.0542	3.0542	1.3596	1.3596
F4	1.3722	2.3752	2.3752		2.2282	2.7423	2.7423	2.7938	3.5675	3.5675	2.7938
F5	1.3722	2.3752	2.3752	2.2282		2.7423	2.7423	3.5675	2.7938	2.7938	3.5675
F6	2.3845	1.3581	3.8088	2.7423	2.7423		4.7686	2.2065	2.2065	4.2779	4.2779
F7	2.3845	3.8088	1.3581	2.7423	2.7423	4.7686		4.2779	4.2779	2.2065	2.2065
F8	2.4086	1.3596	3.0542	2.7938	3.5675	2.2065	4.2779		2.2089	3.5795	2.8167
F9	2.4086	1.3596	3.0542	3.5675	2.7938	2.2065	4.2779	2.2089		2.8167	3.5795
F10	2.4086	3.0542	1.3596	3.5675	2.7938	4.2779	2.2065	3.5795	2.8167		2.2089
F11	2.4086	3.0542	1.3596	2.7938	3.5675	4.2779	2.2065	2.8167	3.5795	2.2089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.281	C1	C2	F8	110.859
C1	C2	F9	110.859	C1	C3	F7	109.281
C1	C3	F10	110.859	C1	C3	F11	110.859
C2	C1	C3	116.409	C2	C1	F4	107.913
C2	C1	F5	107.913	C3	C1	F4	107.913
C3	C1	F5	107.913	F4	C1	F5	108.572
F6	C2	F8	108.565	F6	C2	F9	108.565
F7	C3	F10	108.565	F7	C3	F11	108.565
F8	C2	F9	108.651	F10	C3	F11	108.651

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	0.511
2	C	0.452
3	C	0.452
4	F	-0.203
5	F	-0.203
6	F	-0.164
7	F	-0.164
8	F	-0.170
9	F	-0.170
10	F	-0.170
11	F	-0.170

<r²>	303.673
(<r²>)^1/2	17.426

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)