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	hartrees
Energy at 0K	-912.623731
Energy at 298.15K
HF Energy	-912.623731
Nuclear repulsion energy	786.888974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1344	1282	7.20
2	A₁	1281	1222	262.09
3	A₁	1149	1095	174.93
4	A₁	740	706	3.20
5	A₁	635	606	4.96
6	A₁	501	478	15.80
7	A₁	351	334	0.06
8	A₁	299	286	0.87
9	A₁	101	97	1.25
10	A₂	1219	1162	0.00
11	A₂	529	505	0.00
12	A₂	328	313	0.00
13	A₂	207	197	0.00
14	A₂	28i	27i	0.00
15	B₁	1262	1204	474.68
16	B₁	1207	1151	48.68
17	B₁	598	571	1.57
18	B₁	424	404	6.91
19	B₁	172	164	5.77
20	B₁	37	35	0.01
21	B₂	1361	1298	106.63
22	B₂	1204	1148	51.72
23	B₂	1003	956	210.75
24	B₂	677	646	60.61
25	B₂	496	473	11.88
26	B₂	325	310	0.02
27	B₂	245	234	3.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.588
C2	0.000	1.291	-0.228
C3	0.000	-1.291	-0.228
F4	1.128	0.000	1.389
F5	-1.128	0.000	1.389
F6	0.000	2.369	0.613
F7	0.000	-2.369	0.613
F8	1.115	1.344	-1.023
F9	-1.115	1.344	-1.023
F10	-1.115	-1.344	-1.023
F11	1.115	-1.344	-1.023

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5267	1.5267	1.3830	1.3830	2.3694	2.3694	2.3756	2.3756	2.3756	2.3756
C2	1.5267		2.5810	2.3558	2.3558	1.3676	3.7551	1.3704	1.3704	2.9691	2.9691
C3	1.5267	2.5810		2.3558	2.3558	3.7551	1.3676	2.9691	2.9691	1.3704	1.3704
F4	1.3830	2.3558	2.3558		2.2554	2.7362	2.7362	2.7605	3.5567	3.5567	2.7605
F5	1.3830	2.3558	2.3558	2.2554		2.7362	2.7362	3.5567	2.7605	2.7605	3.5567
F6	2.3694	1.3676	3.7551	2.7362	2.7362		4.7385	2.2292	2.2292	4.2079	4.2079
F7	2.3694	3.7551	1.3676	2.7362	2.7362	4.7385		4.2079	4.2079	2.2292	2.2292
F8	2.3756	1.3704	2.9691	2.7605	3.5567	2.2292	4.2079		2.2302	3.4927	2.6880
F9	2.3756	1.3704	2.9691	3.5567	2.7605	2.2292	4.2079	2.2302		2.6880	3.4927
F10	2.3756	2.9691	1.3704	3.5567	2.7605	4.2079	2.2292	3.4927	2.6880		2.2302
F11	2.3756	2.9691	1.3704	2.7605	3.5567	4.2079	2.2292	2.6880	3.4927	2.2302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.775	C1	C2	F8	110.053
C1	C2	F9	110.053	C1	C3	F7	109.775
C1	C3	F10	110.053	C1	C3	F11	110.053
C2	C1	C3	115.405	C2	C1	F4	108.018
C2	C1	F5	108.018	C3	C1	F4	108.018
C3	C1	F5	108.018	F4	C1	F5	109.251
F6	C2	F8	109.010	F6	C2	F9	109.010
F7	C3	F10	109.010	F7	C3	F11	109.010
F8	C2	F9	108.914	F10	C3	F11	108.914

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: B1B95/6-31G

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	0.404
2	C	0.782
3	C	0.782
4	F	-0.254
5	F	-0.254
6	F	-0.242
7	F	-0.242
8	F	-0.244
9	F	-0.244
10	F	-0.244
11	F	-0.244

<r²>	372.387
(<r²>)^1/2	19.297

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)