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	hartrees
Energy at 0K	-207.079207
Energy at 298.15K	-207.082817
HF Energy	-207.079207
Nuclear repulsion energy	439.482375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1427	1302	20.28
2	A₁	1338	1221	313.07
3	A₁	1186	1082	229.70
4	A₁	770	702	3.71
5	A₁	666	608	5.33
6	A₁	532	485	24.59
7	A₁	383	349	0.10
8	A₁	322	294	1.13
9	A₁	151	138	2.13
10	A₂	1288	1175	0.00
11	A₂	560	511	0.00
12	A₂	355	324	0.00
13	A₂	234	213	0.00
14	A₂	18	17	0.00
15	B₁	1327	1211	434.66
16	B₁	1289	1176	213.27
17	B₁	628	573	3.14
18	B₁	459	419	10.52
19	B₁	221	202	9.25
20	B₁	82	75	0.03
21	B₂	1439	1313	131.21
22	B₂	1273	1161	53.65
23	B₂	1029	939	276.80
24	B₂	715	653	75.81
25	B₂	524	478	17.31
26	B₂	345	315	0.00
27	B₂	280	256	5.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.583
C2	0.000	1.325	-0.234
C3	0.000	-1.325	-0.234
F4	1.115	0.000	1.384
F5	-1.115	0.000	1.384
F6	0.000	2.379	0.621
F7	0.000	-2.379	0.621
F8	1.104	1.408	-1.022
F9	-1.104	1.408	-1.022
F10	-1.104	-1.408	-1.022
F11	1.104	-1.408	-1.022

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5571	1.5571	1.3725	1.3725	2.3793	2.3793	2.4038	2.4038	2.4038	2.4038
C2	1.5571		2.6507	2.3700	2.3700	1.3570	3.8018	1.3587	1.3587	3.0514	3.0514
C3	1.5571	2.6507		2.3700	2.3700	3.8018	1.3570	3.0514	3.0514	1.3587	1.3587
F4	1.3725	2.3700	2.3700		2.2294	2.7357	2.7357	2.7880	3.5628	3.5628	2.7880
F5	1.3725	2.3700	2.3700	2.2294		2.7357	2.7357	3.5628	2.7880	2.7880	3.5628
F6	2.3793	1.3570	3.8018	2.7357	2.7357		4.7580	2.2048	2.2048	4.2733	4.2733
F7	2.3793	3.8018	1.3570	2.7357	2.7357	4.7580		4.2733	4.2733	2.2048	2.2048
F8	2.4038	1.3587	3.0514	2.7880	3.5628	2.2048	4.2733		2.2071	3.5780	2.8162
F9	2.4038	1.3587	3.0514	3.5628	2.7880	2.2048	4.2733	2.2071		2.8162	3.5780
F10	2.4038	3.0514	1.3587	3.5628	2.7880	4.2733	2.2048	3.5780	2.8162		2.2071
F11	2.4038	3.0514	1.3587	2.7880	3.5628	4.2733	2.2048	2.8162	3.5780	2.2071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.279	C1	C2	F8	110.877
C1	C2	F9	110.877	C1	C3	F7	109.279
C1	C3	F10	110.877	C1	C3	F11	110.877
C2	C1	C3	116.681	C2	C1	F4	107.831
C2	C1	F5	107.831	C3	C1	F4	107.831
C3	C1	F5	107.831	F4	C1	F5	108.620
F6	C2	F8	108.561	F6	C2	F9	108.561
F7	C3	F10	108.561	F7	C3	F11	108.561
F8	C2	F9	108.624	F10	C3	F11	108.624

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: HF/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	0.464
2	C	0.565
3	C	0.565
4	F	-0.227
5	F	-0.227
6	F	-0.187
7	F	-0.187
8	F	-0.192
9	F	-0.192
10	F	-0.192
11	F	-0.192

<r²>	302.718
(<r²>)^1/2	17.399

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)