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	hartrees
Energy at 0K	-912.738622
Energy at 298.15K	-912.741450
HF Energy	-912.738622
Nuclear repulsion energy	771.813050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1229	1220	10.39
2	A₁	1177	1168	235.66
3	A₁	1067	1059	173.70
4	A₁	688	683	2.00
5	A₁	600	595	4.64
6	A₁	475	472	10.12
7	A₁	341	338	0.03
8	A₁	294	292	0.47
9	A₁	150	149	1.14
10	A₂	1111	1102	0.00
11	A₂	502	498	0.00
12	A₂	312	309	0.00
13	A₂	210	208	0.00
14	A₂	20	20	0.00
15	B₁	1156	1147	435.20
16	B₁	1094	1086	62.65
17	B₁	562	558	0.60
18	B₁	409	406	4.18
19	B₁	206	204	5.21
20	B₁	79	79	0.04
21	B₂	1243	1234	102.02
22	B₂	1099	1091	37.00
23	B₂	929	922	205.05
24	B₂	636	632	50.28
25	B₂	471	467	8.63
26	B₂	314	312	0.09
27	B₂	251	249	3.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.586
C2	0.000	1.318	-0.230
C3	0.000	-1.318	-0.230
F4	1.148	0.000	1.406
F5	-1.148	0.000	1.406
F6	0.000	2.410	0.635
F7	0.000	-2.410	0.635
F8	1.135	1.389	-1.042
F9	-1.135	1.389	-1.042
F10	-1.135	-1.389	-1.042
F11	1.135	-1.389	-1.042

	C1	C2	C3	F4	F5	F6	F7	F8	F9	F10	F11
C1		1.5500	1.5500	1.4108	1.4108	2.4102	2.4102	2.4216	2.4216	2.4216	2.4216
C2	1.5500		2.6356	2.3941	2.3941	1.3935	3.8267	1.3967	1.3967	3.0447	3.0447
C3	1.5500	2.6356		2.3941	2.3941	3.8267	1.3935	3.0447	3.0447	1.3967	1.3967
F4	1.4108	2.3941	2.3941		2.2953	2.7781	2.7781	2.8144	3.6234	3.6234	2.8144
F5	1.4108	2.3941	2.3941	2.2953		2.7781	2.7781	3.6234	2.8144	2.8144	3.6234
F6	2.4102	1.3935	3.8267	2.7781	2.7781		4.8194	2.2678	2.2678	4.3044	4.3044
F7	2.4102	3.8267	1.3935	2.7781	2.7781	4.8194		4.3044	4.3044	2.2678	2.2678
F8	2.4216	1.3967	3.0447	2.8144	3.6234	2.2678	4.3044		2.2692	3.5864	2.7772
F9	2.4216	1.3967	3.0447	3.6234	2.8144	2.2678	4.3044	2.2692		2.7772	3.5864
F10	2.4216	3.0447	1.3967	3.6234	2.8144	4.3044	2.2678	3.5864	2.7772		2.2692
F11	2.4216	3.0447	1.3967	2.8144	3.6234	4.3044	2.2678	2.7772	3.5864	2.2692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.819	C1	C2	F8	110.424
C1	C2	F9	110.424	C1	C3	F7	109.819
C1	C3	F10	110.424	C1	C3	F11	110.424
C2	C1	C3	116.463	C2	C1	F4	107.829
C2	C1	F5	107.829	C3	C1	F4	107.829
C3	C1	F5	107.829	F4	C1	F5	108.879
F6	C2	F8	108.738	F6	C2	F9	108.738
F7	C3	F10	108.738	F7	C3	F11	108.738
F8	C2	F9	108.654	F10	C3	F11	108.654

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	0.379
2	C	0.672
3	C	0.672
4	F	-0.226
5	F	-0.226
6	F	-0.210
7	F	-0.210
8	F	-0.213
9	F	-0.213
10	F	-0.213
11	F	-0.213

<r²>	386.093
(<r²>)^1/2	19.649

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)