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	hartrees
Energy at 0K	-912.935249
Energy at 298.15K
HF Energy	-912.935249
Nuclear repulsion energy	784.924344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1290	1280	7.90
2	A₁	1211	1201	295.59
3	A₁	1107	1098	189.89
4	A₁	734	729	1.62
5	A₁	629	624	4.32
6	A₁	508	503	5.16
7	A₁	358	355	0.02
8	A₁	298	296	0.31
9	A₁	152	151	0.68
10	A₂	1155	1146	0.00
11	A₂	530	526	0.00
12	A₂	327	325	0.00
13	A₂	211	209	0.00
14	A₂	8i	8i	0.00
15	B₁	1201	1192	498.62
16	B₁	1143	1134	108.92
17	B₁	584	580	0.30
18	B₁	433	430	1.77
19	B₁	205	204	3.09
20	B₁	76	75	0.05
21	B₂	1273	1263	136.79
22	B₂	1141	1132	37.00
23	B₂	962	955	217.02
24	B₂	684	678	44.57
25	B₂	501	497	4.91
26	B₂	319	316	0.06
27	B₂	253	251	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.548
C2	0.000	1.326	-0.231
C3	0.000	-1.326	-0.231
F4	1.122	0.000	1.338
F5	-1.122	0.000	1.338
F6	0.000	2.359	0.656
F7	0.000	-2.359	0.656
F8	1.098	1.463	-1.012
F9	-1.098	1.463	-1.012
F10	-1.098	-1.463	-1.012
F11	1.098	-1.463	-1.012

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5375	1.5375	1.3720	1.3720	2.3613	2.3613	2.4041	2.4041	2.4041	2.4041
C2	1.5375		2.6516	2.3403	2.3403	1.3615	3.7899	1.3544	1.3544	3.0975	3.0975
C3	1.5375	2.6516		2.3403	2.3403	3.7899	1.3615	3.0975	3.0975	1.3544	1.3544
F4	1.3720	2.3403	2.3403		2.2431	2.6995	2.6995	2.7685	3.5482	3.5482	2.7685
F5	1.3720	2.3403	2.3403	2.2431		2.6995	2.6995	3.5482	2.7685	2.7685	3.5482
F6	2.3613	1.3615	3.7899	2.6995	2.6995		4.7177	2.1885	2.1885	4.3124	4.3124
F7	2.3613	3.7899	1.3615	2.6995	2.6995	4.7177		4.3124	4.3124	2.1885	2.1885
F8	2.4041	1.3544	3.0975	2.7685	3.5482	2.1885	4.3124		2.1956	3.6587	2.9267
F9	2.4041	1.3544	3.0975	3.5482	2.7685	2.1885	4.3124	2.1956		2.9267	3.6587
F10	2.4041	3.0975	1.3544	3.5482	2.7685	4.3124	2.1885	3.6587	2.9267		2.1956
F11	2.4041	3.0975	1.3544	2.7685	3.5482	4.3124	2.1885	2.9267	3.6587	2.1956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.928	C1	C2	F8	112.314
C1	C2	F9	112.314	C1	C3	F7	108.928
C1	C3	F10	112.314	C1	C3	F11	112.314
C2	C1	C3	119.148	C2	C1	F4	106.960
C2	C1	F5	106.960	C3	C1	F4	106.960
C3	C1	F5	106.960	F4	C1	F5	109.661
F6	C2	F8	107.374	F6	C2	F9	107.374
F7	C3	F10	107.374	F7	C3	F11	107.374
F8	C2	F9	108.304	F10	C3	F11	108.304

All results from a given calculation for C₃F₈ (perfluoropropane)

using model chemistry: BLYP/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	0.399
2	C	0.697
3	C	0.697
4	F	-0.240
5	F	-0.240
6	F	-0.220
7	F	-0.220
8	F	-0.218
9	F	-0.218
10	F	-0.218
11	F	-0.218

<r²>	374.819
(<r²>)^1/2	19.360

All results from a given calculation for C3F8 (perfluoropropane)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₃F₈ (perfluoropropane)